us-fda-guidance-6c692f1a60390b32897ad6bf25e69468•Validation and Verification of Analytical Testing Methods Used for Tobacco Products
Validation and Verification of Analytical Testing Methods Used for Tobacco Products
us-fda-guidance-6c692f1a60390b32897ad6bf25e69468Validation and Verification of Analytical Testing Methods Used for Tobacco ProductsGuidance
Administrative guidance, not enacted legislation. This captured publisher edition preserves the listed document and attachments; later developments are not independently consolidated.
- Docket Number:
- FDA-2021-D-0756
- Issued by:
- Guidance Issuing OfficeCenter for Tobacco Products
This is a final guidance providing tobacco manufacturers with information and recommendations to aid application submissions. The guidance explains how manufacturers can provide FDA with validated and verified data for the analytical procedures and test methods used in application submissions to the agency – including premarket tobacco product applications, substantial equivalence reports, and modified risk tobacco product applications.
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Validation and Verification of Analytical Testing Methods Used for Tobacco Products Guidance for Industry Comments may be submitted at any time for Agency consideration. Electronic comments may be submitted to https://www.regulations.gov. Alternatively, submit written comments to the Dockets Management Staff, Food and Drug Administration, 5630 Fishers Lane, Room 1061, Rockville, MD 20852. All comments should be identified with docket number FDA-2021-D- 0756. For questions regarding this guidance, contact the Center for Tobacco Products at (Tel) 1-877- CTP-1373 (1-877-287-1373) Monday-Friday, 9 a.m. – 4 p.m. EDT. U.S. Department of Health and Human Services Food and Drug Administration Center for Tobacco Products January 2025
Contains Nonbinding Recommendations i Table of Contents I. INTRODUCTION............................................................................................................. 1 II. BACKGROUND ............................................................................................................... 2 III. DEFINITIONS .................................................................................................................. 3 IV. TOBACCO PRODUCT ANALYTICAL TEST METHODS ....................................... 6 A. General Recommendations ........................................................................................................... 6 1. Accuracy and Precision ................................................................................................................... 8 2. Selectivity ....................................................................................................................................... 11 3. Linearity and Range ....................................................................................................................... 12 a. Limit of Quantification (LOQ) ....................................................................................................... 13 b. Limit of Detection (LOD) ............................................................................................................... 13 B. Analytical Test Method Development ....................................................................................... 13 C. Analytical Test Method Development Recommendations........................................................ 13 D. Statistical Analysis ....................................................................................................................... 14 V. ANALYTICAL MEASUREMENT PROCEDURE .................................................... 14 A. General Recommendations ......................................................................................................... 15 B. AMP Specific Recommendations................................................................................................ 15 VI. TOBACCO PRODUCT ANALYTICAL SAMPLING PROCEDURES................... 18 A. General Recommendations ......................................................................................................... 18 B. ASP Specific Recommendations .................................................................................................... 18 VII. ANALYTICAL TEST METHOD VALIDATION ACCEPTANCE CRITERIA .... 20 A. Total Error Acceptance Ranges ................................................................................................. 20 VIII. REFERENCE STANDARDS ........................................................................................ 21 A. General Reference Standards ..................................................................................................... 21 B. Tobacco Product Reference Standards ...................................................................................... 21 IX. ANALYTICAL TEST METHOD VERIFICATION OF TOBACCO PRODUCTS 21
Contains Nonbinding Recommendations 1 Validation and Verification of Analytical Testing Methods Used for Tobacco Products Guidance for Industry1 This guidance represents the current thinking of the Food and Drug Administration (FDA or Agency) on this topic. It does not establish any rights for any person and is not binding on FDA or the public. You can use an alternative approach if it satisfies the requirements of the applicable statutes and regulations. To discuss an alternative approach, contact the FDA staff responsible for this guidance as listed on the title page. I. INTRODUCTION FDA is issuing this guidance to provide information and recommendations on how tobacco product manufacturers can produce validation and verification data for the analytical procedures and methods used to support regulatory submissions, such as substantial equivalence applications (SE), premarket tobacco product applications (PMTA), and modified risk tobacco product applications (MRTPA), for finished tobacco products. The recommendations address analytical testing of tobacco product constituents, ingredients, and additives, as well as chemical stability testing of finished tobacco products. The principles in this guidance may also be useful for finished tobacco product testing and reporting of harmful and potentially harmful constituents (HPHCs) in tobacco products and tobacco smoke, aerosol, vapor, gas, extract or any other emission. Applications often have data and information to support analytical methods used for testing, and this guidance is intended to help tobacco product manufacturers and analytical laboratories assemble and present scientifically valid data and information to support the analytical methodologies used for regulatory submissions of finished tobacco products. The recommendations in this guidance will help FDA better understand and assess the reliability of the data presented in regulatory submissions. FDA acknowledges that other validation procedures and recommendations may differ from those in this guidance. For example, there may be alternative approaches to matters such as the number of replicates for validation procedures, appropriate acceptance criteria, and statistical tests, among other things. Such alternative validation procedures and recommendations may be useful considerations for applicants to generate data and information in support of analytical methodologies used for regulatory submissions to FDA. Notwithstanding, all validation information in support of submissions to FDA should provide data to demonstrate that the 1 This guidance was prepared by the Office of Science, Office of Compliance and Enforcement, and Office of Regulations in the Center for Tobacco Products at FDA.
Contains Nonbinding Recommendations 2 analytical test methods are suitable and reliable for their intended purposes. The use of the words acceptable and acceptability in this guidance refer to the relative reliability of test results; they do not mean that FDA will or will not accept the study or regulatory submission. In general, FDA’s guidance documents do not establish legally enforceable responsibilities. Instead, guidances describe the Agency’s current thinking on a topic and should be viewed only as recommendations, unless specific regulatory or statutory requirements are cited. The use of the word should in Agency guidances means that something is suggested or recommended, but not required. II. BACKGROUND The Family Smoking Prevention and Tobacco Control Act (Pub. L. 111–31) (Tobacco Control Act), enacted on June 22, 2009, amended the Federal Food, Drug, and Cosmetic Act (FD&C Act) and provided FDA with the authority to regulate the manufacture, marketing, and distribution of cigarettes, cigarette tobacco, roll-your-own (RYO) tobacco, and smokeless tobacco products to protect the public health and to reduce tobacco use by minors. The Tobacco Control Act additionally gave FDA authority to issue regulations deeming other tobacco products to be subject to FDA's authority. In May of 2016, FDA issued a final rule deeming all products that meet the statutory definition of "tobacco product" in the FD&C Act, except accessories of such tobacco products, to be subject to Chapter IX of the FD&C Act. The Consolidated Appropriations Act of 2022 (the Appropriations Act), enacted on March 15, 2022, amended the definition of the term “tobacco product” in section 201(rr) of the FD&C Act to include tobacco products containing nicotine from any source. The Appropriations Act further specified that the term “tobacco product” in regulations and guidances issued, in whole or in part, under the FD&C Act shall have the meaning of and shall be deemed amended to reflect the meaning of the amended definition in section 201(rr). As of April 14, 2022, manufacturers, distributors, importers, and retailers of tobacco products containing non-tobacco nicotine (NTN)—that is, nicotine not made or derived from tobacco, such as synthetic nicotine—must comply with applicable requirements under the FD&C Act and implementing regulations. The FD&C Act requires, among other things, premarket review for new tobacco products and modified risk tobacco products [see Sections 910 and 911 of the FD&C Act, as well as 21 CFR part 11142 and 21 CFR part 11073], and the reporting of harmful and potentially harmful constituents under section 904. Regulatory submissions often contain data from analytical testing, such as data about ingredients, constituents, and additives. In standard practice, analytical testing is accomplished using validated analytical methods. In these cases, the applicant will want to use analytical methods that are sufficiently precise, accurate, selective, sensitive and have suitable linearity and range. FDA supports the use of national and international standards for analytical test methods, e.g., Cooperation Centre for Scientific Research Relative to Tobacco (CORESTA), and demonstration of competency to perform testing, e.g., ISO 17025, for the analysis of finished tobacco products. This guidance provides 2 Premarket Tobacco Product Applications and Recordkeeping Requirements, (86 FR 55300, October 5, 2021) available at https://www.govinfo.gov/content/pkg/FR-2021-10-05/pdf/2021-21011.pdf 3 Substantial Equivalence Reports; Food and Drug Administration Actions on Substantial Equivalence Reports, (86 FR 55224, October 5, 2021) available at https://www.govinfo.gov/content/pkg/FR-2021-10-05/pdf/2021-21009.pdf
Contains Nonbinding Recommendations 3 recommendations to ensure that the methods being validated will improve the efficiency of FDA’s application review process. Validation involves documenting, using specific laboratory investigations, that the performance characteristics of the method, including the analytical measurement procedure and analytical sampling procedure, are suitable and reliable for the intended analytical applications, in terms of precision, accuracy, selectivity, and sensitivity. III. DEFINITIONS For purposes of this guidance only, the following definitions apply: Accuracy of an analytical method describes the closeness of mean test results obtained by the analytical method to the true value (concentration or mass) of the analyte. The accuracy of the method approximates the determinate error in a measurement. Analytical measurement procedure (AMP) is a detailed step-by-step instruction that describes sample preparation from a stock solution or homogeneous sample solution through to the instrument measurement of the samples and standards. Analytical sampling procedure (ASP) describes a detailed step-by-step sampling of the tobacco product for the analyte(s) of interest. This procedure describes all steps necessary to prepare a stock solution or homogeneous sample solution suitable for the intended analytical measurement procedure. [Note: this is different from the sampling procedure which describes the steps taken to obtain a representative sample of the tobacco product under test. The sampling procedure is not further described in this document.] Analytical test method (Analytical method) consists of the analytical sampling procedure and analytical measurement procedure. Certified reference standard, in the context of this guidance, is defined as a single analyte of interest that is commercially available from a trusted, third-party source and has a certificate of analysis (COA) accompanying the analyte. A certified reference standard is used for quality control and quality assurance during preparation and analysis of test material. Examples are nicotine and N-nitrosonornicotine (NNN). Certified tobacco reference standard, in the context of this guidance, is a tobacco product with known and defined characteristics that is commercially available from a trusted, third-party source and has a COA accompanying the product. A certified tobacco reference standard is used for quality control and quality assurance during preparation and analysis of test material. Examples are NIST SRM 3222 for cigarette tobacco filler, University of Kentucky 1R6F cigarette reference, and University of Kentucky 1C1 cigar reference. Homogenous sample is a portion of the tobacco material under test that is internally consistent and representative of the bulk of the tobacco material. Homogenous sample solution is a solution prepared from the homogeneous sample through all required sampling steps (e.g., grinding, extraction, dilution) prior to testing.
Contains Nonbinding Recommendations 4 Intermediate precision is a measurement of the degree of variability in a measurement or set of measurements within a laboratory which may be typical of expected changes in the laboratory. Changes that are expected to occur include temporal changes (e.g., across different days), collection of data by different individuals, and collection using different instruments and sampling setups. Limit of detection is the lowest analyte concentration that can be reliably differentiated from the background noise. Limit of quantification is the lowest analyte concentration that can be quantified by the analytical test method with acceptable precision and accuracy. Linearity is the ability of a method, within a certain range of analyte quantity, to provide an instrumental response proportional to the quantity of the analyte in the test sample. An acceptable linearity comparison does not necessarily require a straight-line correspondence. Performance acceptance criteria (Performance criteria) are the pre-determined requirements, defined by the analyst, that describe acceptable values for the validation or verification parameters of the method or procedure subject to examination. Precision of an analytical test method describes the closeness of individual measures of an analyte when a procedure is applied repeatedly to multiple aliquots of a single homogeneous solution of an analyte. Precision approximates the indeterminate error in a measurement, in that a greater precision of a measurement denotes a lower indeterminate error of that measurement. Precision is a combination of repeatability, intermediate precision, reproducibility, and robustness. [Note: reproducibility is not a subject of this guidance because it is based on interlaboratory variability] Range is the interval of analyte concentrations over which the method provides suitable accuracy and precision. Repeatability is precision obtained under observational conditions where independent test results are obtained with the same method on identical test items in the same test facility by the same operator using the same equipment within short intervals of time. Resolution is the chromatographic separation of two components in a mixture, calculated by: Rs = 1.18 x (t R2 – t R1 )/(W1,h/2 + W 2,h/2 ),4 where t R2 and t R1 are the retention times of the two components; and W 1,h/2 and W 2,h/2 are the corresponding peak widths at the half height. Robustness is the measure of an analytical test method’s capacity to remain unaffected by small, but deliberate, variations in method parameters and provides an indication of the reliability of the method during normal usage. 4 United States Pharmacopeia, Chapter 621, Chromatography. Harmonized standard, December 1, 2022. Accessed on January 4, 2024, https://www.usp.org/harmonization-standards/pdg/excipients/chromatography
Contains Nonbinding Recommendations 5 Sample matrix (Matrix) is everything that is part of the sample except for the analyte(s) of interest. Selectivity is the ability of an analytical test method to differentiate and quantify the analyte of interest in the presence of other matrix components present in the sample. Selectivity should be established at the limit of quantification. Sensitivity is the change in response of the analytical test method in relation to a change in concentration of the analyte. Stock solution is a concentrated solution of an analyte that may be diluted with a solvent to lower concentrations for use in testing. Note: this is not the homogeneous sample solution. Tobacco product reference standard is a tobacco product with known characteristics and is in the same category and subcategory of the test material. It is used for quality control and quality assurance during preparation and analysis of test material. It may be certified or uncertified. Total Error Probability is a statistical approach of combining the accuracy error and precision error and is considered in terms of a probability function. This probability function demonstrates that, given these errors, the likelihood that the true value of the analyte can be determined is within a user-defined confidence interval. Validation means a process of demonstrating or confirming that the analytical test method is suitable and reliable for its intended purpose. The suitability and reliability of a method is determined by comparing the results of measurements of the validation parameters to the performance criteria of the intended purpose. Validation of an analytical test method applies to a specific laboratory, for a specific tobacco product formulation, and equipment performing the analytical test method for an intended use over a reasonable period of time. A product formulation is a full statement of the components or parts, materials, ingredients, additives, constituents, properties, and the principles of operation, of a tobacco product. A reasonable period of time is a relative term based on the criteria for their specific application. A change in product formulation can result in measurements that are outside of the validated ranges of the AMP due to differences in the sample matrix, resulting in a method that is not suitable for the intended purpose. A validated method can be extended to other tobacco product formulations, different laboratories within a single company or facility, and across minor changes in equipment (similar to acceptable adjustments described in USP-NF Chromatography <621>) through a verification study. Validation parameters include accuracy (recovery), precision (repeatability, intermediate precision, and robustness), linearity/range, selectivity, and sensitivity (limit of quantification and limit of detection). Verification means the demonstration of a laboratory’s ability to successfully meet performance criteria established for an analytical test method previously validated in the laboratory performing the verification. Verification is typically recommended following a change to one of the procedures in a method or a change to the tobacco product being tested. The extent of
Contains Nonbinding Recommendations 6 verification studies needed varies depending upon the extent of the change(s) to the method, and may include accuracy and precision, selectivity, limit of quantification, or as appropriate, other critical validation parameters. IV. TOBACCO PRODUCT ANALYTICAL TEST METHODS A. General Recommendations FDA recommends tobacco product manufacturers consider using testing facilities that are accredited and compliant with the standards listed in this guidance when conducting validation and verification of analytical test methods used to support a reporting submission, record, or document. Use of these facilities provides greater confidence in the consistency of the results that may be expected from that facility. For certain information provided in a PMTA or SE Report, the submission must contain documentation showing that the laboratory or laboratories is (or are) accredited by a nationally or internationally recognized external accreditation organization.5 These records are useful for checking the veracity of data. At the most basic level, validation of an analytical test method is a systematic evaluation of the errors inherent in the measurement of a sample. An analytical test method may be determined to be suitable for its intended purpose when the calculated total error falls below the acceptable error of the measurement. An analytical test method may be determined to be reliable by evaluating the total error relative to acceptable error over a statistically valid period of time. A statistically valid period of time is dependent upon the analytical test method employed. There are different statistical tests that are used to evaluate trends and changes over time. The validation procedure described in this guidance provides a means to demonstrate the suitability and reliability of an analytical test method. Other validation procedures, e.g., ICH6, FDA7, USP8, may also be considered and useful to perform validation of an analytical test method. Validation of an analytical test method includes two separate major components, the analytical measurement procedure validation and the analytical sampling procedure validation. The two major components may be modular in nature. The analytical measurement procedure may be used for a number of analytes and may be applied to different tobacco product matrices. Likewise, the analytical sampling procedure validation may also be applied to different analytes and different tobacco product categories and sub-categories. 5 See Premarket Tobacco Product Applications and Recordkeeping Requirements, (86 FR 55300, October 5, 2021), §§ 1114.7(i)(1)(v)(G), (i)(2)(vii)(C) and (i)(4)(i); § 1114.7(j)(2)(vi)(C); Substantial Equivalence Reports; Food and Drug Administration Actions on Substantial Equivalence Reports, (86 FR 55224, October 5, 2021), § 1107.19(d)(1)(ii)(G) and § 1107.19(f)(4)(iv). 6 International Conference on Harmonization (ICH), Validation of Analytical Procedures: Text and Methodology, Q2(R1), Technical Requirements for Registration of Pharmaceutical s for Human Use, 2005. 7 U.S. Food and Drug Administration, Guidelines for the Validation of Chemical Methods in Food, Feed, Cosmetics, and Veterinary Products, 3 rd Edition, 2019; U.S. Food and Drug Administration, Foods Program, Guidelines for the Validation of Analytical Methods for the Detection of Microbial Pathogens in Foods and Feeds, Edition 3, 2019. U.S. Food and Drug Administration, Foods Program, Guidelines for the Validation of Analytical Methods for Nucleic Acid Sequence-Based Analysis of Food, Feed, Cosmetics and Veterinary Products, Edition 1.2, 2023; U.S. Department of Health and Human Services Food and Drug Administration, Center for Drug Evaluation and Research (CDER), Center for Biologics Evaluation and Research (CBER), Analytical Procedures and Methods Validation for Drugs and Biologics, Guidance for Industry, 2015. 8 United States Pharmacopeia (USP), Analytical Procedure Lifecycle, <1220>, 2022.
Contains Nonbinding Recommendations 7 The analytical test method validation is intended to define the performance limitations of the analytical test method. The performance limitations are defined by the performance criteria of the analytical test method, which are defined prior to the beginning of method development and the subsequent validation. The performance criteria typically include information such as the target analyte, an approximation of the range of concentrations of the analyte in the sample, the intended purpose of the analytical test method (e.g., qualitative, quantitative, major component, minor component, etc.), and the number of samples to be analyzed. Performance criteria are typically described through validation parameters with associated acceptance criteria. The validation parameters that are recommended for a validation study of an analytical test method include: accuracy, precision, selectivity, sensitivity, linearity, and range. These parameters help ensure that the procedures used to report constituents, ingredients, additives, and stability testing are suitable, accurate, and precise enough to produce reliable results over time, and that they are sensitive and selective enough to ensure that the reported values are representative of the actual product under test. Results obtained from a validated test method demonstrate that the characteristics reported are representative of the actual product under test, and the calculation of exposure and risks associated with those characteristics can be appropriately considered. An example of performance criteria for an analytical test method is described in Table 1. Table 1: Hypothetical Example Performance Criteria for Nicotine Assay of Tobacco Filler9 Validation Parameter(s) Measurement Approach Acceptance Criteria Accuracy and Repeatability Area under the curve/integration Total Error Probability10 Not More than 0.05 (conditions: Lower Limit: 85% Upper Limit: 115%) Accuracy and Intermediate Precision Area under the curve/integration Total Error Probability Not More than 0.05 (conditions: Lower Limit: 85% Upper Limit: 115%) Robustness Area under the curve/integration Total Error Probability Not More than 0.05 (conditions: Lower Limit: 85% Upper Limit: 115%) Selectivity Resolution Not Less Than 1.5 Limit of Quantification Serial Dilution (μg/g) Not More Than 0.1 (μg/g) Limit of Detection S/N approximation (μg/g) Not More Than 0.05 (μg/g) Linearity 5 concentrations, 5 replicates at each concentration Total Error Probability Not More than 0.05 per concentration (conditions: Lower Limit: 85% Upper Limit: 115%) 9 Note: this table uses acceptance criteria based on the approaches described more fully in the remainder of this guidance. 10 See section IV(A)(1)(a).
Contains Nonbinding Recommendations 8 Measurements for each analyte in the matrix should be independently validated. Generally, analytical measurement procedure validations are conducted using certified reference standards in compatible solutions (see Section V). Note that the analytical measurement procedure encompasses all sample manipulation steps (typically only dilution) beginning from the homogenous sample solution. The analytical sampling procedure validation is intended to define the performance limitations of the sample collection and manipulation necessary to obtain a homogenous sample solution. Performance criteria of the analytical sampling procedure are also described through validation parameters with associated acceptance criteria. The validation parameters that are recommended for a validation study of an analytical sampling procedure include: accuracy, precision, sensitivity, linearity, and range. Throughout this guidance, a recommended number of replicates for a given validation parameter is provided. These recommendations help to substantiate the results of the type of testing conducted.11Although other validation procedures may differ in number of replicates recommended, generally, more replicates provide better estimations of the true value being measured.12 The reliability of the results of the validation are directly affected by the number of replicates collected. The number of replicates necessary to obtain an acceptable probability for validation purposes does not affect the number of replicates that should be used during the routine usage of the method or procedure. However, in cases where the material or the method is more variable than the acceptance ranges, increasing the number of replicates is a general practice and is recommended. Given the wide array of methods and procedures that can be validated, it is important to tailor the number of replicates used for validation purposes to the test method or procedure (analytical sampling, analytical measurement) being validated. Some analytical test method validations may be performed with fewer replicates than what is recommended in this guidance, while others may need a larger number of replicates to meet the performance criteria established for the method or procedure being validated. 1. Accuracy and Precision The accuracy of an analytical test method describes the closeness of mean test results obtained by the method to the true value (concentration or mass) of the analyte. The accuracy approximates the determinate error in a measurement. Accuracy is determined by replicate analysis of samples containing known amounts of the analyte. Measuring accuracy generally 11 Mark T. Stauffer, Calibration and Validation of Analytical Methods - A Sampling of Current Approaches, IntechOpen Publishing, 2018, available at https://doi.org/10.5772/intechopen.69918; Standard Operating Procedure for Validation of Analytical Methods of Tobacco Product Contents and Emissions, SOP02, World Health Organization, 2017, available at https://www.who.int/publications/i/item/standard-operating-procedure-for- validation-of-analytical-methods-of-tobacco-product-contents-and-emissions; S. Chandran, R. S. P. Singh, Comparison of various international guidelines for analytical method validation, Pharmazie, 2007, https://doi:10.1691/ph.2007.1.5064; Ghulam A. Shabir, Step-by-Step Analytical Methods Validation and Protocol in the Quality System Compliance Industry, Institute of Validation Technology, 2004; Marc Andre Goulet and Denis Cousineau, “The Power of Replicated Measures to Increase Statistical Power,” Advances in Methods and Practices in Psychological Science, 2019, available at https://doi.org/10.1177/2515245919849434; 12 DeBievre, P. and H. Gunzler, Validation in Chemical Measurement, Springer Science & Business Media, 2005, available at https://doi.org/10.1007/b138530;
Contains Nonbinding Recommendations 9 means that several tests should be done at any given concentration of a known amount of analyte. Generally, seven or more determinations per concentration can provide sufficient data to evaluate accuracy. In general, the more replicates used the better the statistical analysis and, therefore, the better the subsequent determination of variability of the assay to determine a specific amount of an analyte. More replicates provide more data points and a greater number of data points allows greater accuracy and certainty in the conclusion. For accuracy, as opposed to precision, more replicates are needed over a range of concentrations of analyte because of the nature of the error being determined. Accuracy measures errors that are always present in every measurement. Every measurement also contains random error that changes with each measurement. Random errors can be either positive or negative, and therefore a larger collection of values tends to cause these errors to cancel themselves out of the calculation, allowing the underlying accuracy to be determined. Therefore, more replicates should generally be used to calculate accuracy than what is used to calculate precision, or linearity. The precision of an analytical test method describes the closeness of individual measures of an analyte when the procedure is applied repeatedly to multiple aliquots of a single homogeneous solution of an analyte. Precision approximates the indeterminate error in a measurement. The precision value is calculated as the coefficient of variation (CV) of the measurement and is approximately the same as the expected analyte concentration in the intended sample (referred to as “target concentration” hereafter). The CV is often referred to as the percent relative standard deviation (%RSD) and the terms are used interchangeably in most laboratories. Precision can be further subdivided into repeatability (ISO-r), reproducibility (ISO-R), and intermediate precision, each of which is evaluated differently depending upon whether the analytical measurement procedure, analytical sampling procedure, or analytical test method is being examined. These concepts are discussed in greater detail in sections V, VI, and VII, respectively. Generally, five or more determinations per concentration can provide sufficient data to evaluate precision. In the case of a method with high variability, additional replicates are beneficial and are recommended. Because every measurement is a summation of the true value, the determinate error, and the indeterminate error, knowledge of all errors is important for an approximation of the true value. Thus, a special effort should be made to isolate and quantify the relative amounts of the two error types from the true value. This is generally accomplished by measuring replicate solutions of a certified reference standard at a known concentration. Depending upon which portion of the validation is being considered (e.g., accuracy, precision), the standard solutions are treated differently, and the number of replicate solutions will change. This is discussed further in sections V, VI, and VII. Consider an example in which an analyst made two sets of replicate solutions using a certified reference standard, in this case nicotine. One solution set has a known concentration of 1.0 μg/mL and the other set has a known concentration of 10.0 μg/mL. The analyst then made the measurements shown in Table 2.
Contains Nonbinding Recommendations 10 Table 2: Hypothetical Example: test results from a method with 1.0 μg/mL and 10.0 μg/mL of certified nicotine reference standard Replicate Measured concentration (μg/mL) (known concentration = 1.0 μg/mL) Measured concentration (μg/mL) (known concentration = 10.0 μg/mL) 1 1.1 10.5 2 0.8 10.5 3 1.3 10.4 4 1.0 10.2 5 0.7 10.6 6 0.7 10.1 7 1.0 10.0 Mean 0.94 10.33 % Recovery 94.3% 103.3% Std. Dev. 0.223 0.229 RSD (also known as Coefficient of Variation, CV) 23.6% 2.2% Based on these measurements, the accuracy of the 1.0 μg/mL set would be calculated as a % recovery of 94.3% and precision would be calculated as 23.6% RSD. The 10.0 μg/mL set would have a % recovery of 103.3% and a precision of 2.2% RSD. Because it is unclear if either or both data sets would have an acceptable total error of measurement, the total error of the measurement may be calculated using the formula below. a. Total Error Evaluation The accuracy and precision values may be considered individually or in a total error context. Typically, analytical test methods represent a compromise and balance among sensitivity, accuracy, and precision. Therefore, setting acceptance criteria based upon consideration of precision and accuracy in isolation may result in a validation expectation that cannot be met. Instead, a total error evaluation provides a better means to demonstrate the suitability of procedures and methods for their intended purposes. A total error calculation is not a simple summation of the precision and accuracy values. Instead, total error is considered in terms of a probability function. This probability function is the likelihood that the true value of an analyte at the target concentration will pass the acceptance criteria of the analyte at a user defined confidence level.13 FDA recommends the use of a 95% confidence level as this is the accepted scientifically valid standard. This probability function is calculated as: Total Error Probability = 1- (t(qU,df) − t(qL,df)), 13 Ermer, J. and P. W. Nethercote, Method Validation in Pharmaceutical Analysis. Singapore, Wiley-VCH, 2014. Note: The equation in Ermer calculates the probability that the results are within the acceptance criteria; the equation above 1- (t(q U,df) − t(q L ,df)), calculates the probability that the results are outside the acceptance criteria.
Contains Nonbinding Recommendations 11 where: t(q,df) = cumulative Student's t distribution with degrees of freedom (df) evaluated at quantile, q qU = (Upper-Mean) / (RSD*√(1 + 1/n)) qL = (Lower-Mean)) / (RSD*√(1 + 1/n)) df = n − 1 n = number of replicate standard solutions prepared Upper = upper limit of the generally accepted range of the analyte (e.g., 102.0%) Lower = lower limit of the generally accepted range of the analyte (e.g., 98.0%) Mean = % recovery = average measured value/known value*100, report as % RSD = standard deviation of a measurement/average measured value of the measurements*100, report as % When calculated in this manner, a total error probability of not more than 0.05 indicates the precision and accuracy are suitable for their intended purposes.14 The selection of suitable upper and lower acceptance criteria of the measurement are critical decisions and are discussed more fully in sections V, VI, and VII. As an example of the application of total error probability, consider the application of the performance criteria included in Table 1 to the data collected in Table 2, assuming that this data is a repeatability experiment. Table 1 states that the upper and lower values are 115% and 85%, respectively, with an acceptance criteria of a total error probability not more than 0.05. In the formula above, the mean value of the first data set (0.94 μg/mL) is calculated as a percentage of the known value, which is 94.3%, the RSD is calculated as 23.6% (see Table 2). The resulting total error probability would be 0.42, which does not meet the stated acceptance criteria. Therefore, this method would be considered unsuitable for its intended application (the evaluation of lower concentrations of nicotine). However, the data from the second set would result in a mean value of 103.3% and the RSD is 2.2%, which would yield a total error probability of 0.001. This meets the performance criteria and therefore demonstrates that the method may be suitable (pending the evaluation of the other performance criteria) for the evaluation of higher concentrations of nicotine. 2. Selectivity Selectivity is the ability of an analytical test method to differentiate and quantify the analyte in the presence of other components in a sample. Selectivity is evaluated depending upon the type of procedure being validated. For chromatographic procedures, which make up the majority of procedures used in tobacco chemistry, the evaluation of the resolution is made between the analyte and interferences, including background disturbances, enantiomers, similar chemical species, and unidentified co-eluting species. If the method is intended to quantify more than one analyte at a time in the sample, FDA recommends each analyte be tested to ensure that there is no interference caused by the analytes and other chromatographic features. A resolution of 14 An example for performing this calculation is to use the following formula in Microsoft® Excel®: = 1- (T.DIST((Upper-Mean)/(SQRT(1+1/number of reps)*RSD))-T.DIST((Lower-Mean)/(SQRT(1+1/number of reps)*RSD)))
Contains Nonbinding Recommendations 12 greater than 1.5 is generally considered to be acceptable by chromatographers. However, the lack of chromatographic resolution does not necessarily indicate that an analytical test method fails validation, especially if the analytical measurement procedure uses a sufficiently specific detector (like a mass spectrometer, multichannel UV detector, serial detection techniques (e.g., LC-UV-MS)). When chromatographic resolution cannot be or is not achieved, FDA recommends other approaches be considered. One possible alternative approach is the evaluation of test mixtures of important constituents with known concentrations for bias caused by the interference (the resolution of interferences is discussed in further detail in section V.B). The additional bias found in these experiments may be added to the accuracy value and the total error probability of the method is calculated. For example, one approach is to take the bias, e.g., uncertainty of NIST 3222, and add it to the total error equation as follows: 1-(T.DIST(((Upper+uncertainty)-Mean)/(SQRT(1+1/number of reps)*RSD))- T.DIST(((Lower-uncertainty)-Mean)/(SQRT(1+1/number of reps)*RSD))) 3. Linearity and Range The linearity and range of a method or procedure in the validation experiment is defined as the range of concentrations for which an acceptable level of precision and accuracy can be achieved. The acceptability of the measurements at each concentration may be evaluated using the total error probability described above. The acceptance criteria are specific to the procedure and method being validated and are discussed further in section VII. A calibration (standard) curve is the relationship between instrument response and known concentrations of the analyte. This type of curve is typically plotted during the method development phase and is then regularly plotted as a component of system suitability evaluations on an on-going basis. This helps to assure that the analytical test method is functioning as validated and reduces loss of samples or time because of problems found after testing is completed. FDA recommends calibration curves be generated for each analyte in the sample and include at least five concentrations spread across the intended calibration range of the method, with three concentrations in the linear portion of the curve and two approaching the asymptotic portions. During method development, it is further recommended that a sufficient number of samples at each concentration be used to adequately define the relationship between concentration and response. However, calibration curves typically employed for routine use are less rigorous and lack the accepted international guidelines for the scientific stringency necessary for the evaluation of linearity and range components of the validation activity.15 As part of validation, you should use the number of replicates that would support the fitness of the procedure across the range of analyte concentrations. A recommendation is to use five or more replicates of a defined concentration of an analyte solution at five or more different concentrations. If the cumulative number of replicates over multiple, daily calibration curves equals five replicates at five concentrations, this may be an alternative approach. The 15 For additional information, see Seyed Mojtaba Moosavi and Sussan Ghassabian, Linearity Of Calibration Curves For Analytical Methods: A Review Of Criteria For Assessment Of Method Reliability, 2018, available at https://www.intechopen.com/books/calibration-and-validation-of-analytical-methods-a-sampling-of-current- approaches/linearity-of-calibration-curves-for-analytical-methods-a-review-of-criteria-for-assessment-of-method
Contains Nonbinding Recommendations 13 concentrations selected should span the entire working range of the procedure or method. The range of concentrations should include the limit of quantification, the target concentration level, the highest concentration to which the method/procedure will likely be used, and at least two additional concentrations. The 25 measured values (five replicates of five concentrations) would be used to calculate a best fit line, R2 , slope, and intercept. However, FDA considers that using R2 as a pass/fail criterion for validation does not adequately characterize the total error of the measurements. a. Limit of Quantification (LOQ) The limit of quantification is the lowest concentration for which replicate solutions can be measured with acceptable precision and accuracy. The acceptability of the concentrations may be evaluated using the total error probability described above. The acceptance criteria are specific to the procedure and method being validated and are discussed further in section VII. The LOQ approximation using a signal-to-noise ratio may be used as a way to approximate the starting point for LOQ determination; however, one should be aware that relying solely on the signal-to-noise ratio to determine LOQ may be inaccurate and lead to the use of procedures that are not suitable for their intended purpose. b. Limit of Detection (LOD) The limit of detection is the lowest concentration at which an analyte can be reliably differentiated from the background noise. The traditional approach is approximating this using three times the signal-to-noise ratio. The LOD can also be empirically determined through serial dilutions of a standard or spiked analyte solution until a predetermined total error probability is found, but the outcomes of this approach are not generally better than the traditional signal-to- noise approach. B. Analytical Test Method Development Analytical test method development should (1) satisfy the objectives of the analytical test method and (2) meet method performance criteria. All analytical test methods are developed to measure the specified analytes over a specific concentration range. The method development and establishment phase generally define the limits of the linear dynamic range (linearity and sensitivity), selectivity, robustness of the method, and the solution stability and storage conditions. It is important to note that method development and method validation are different activities. The method development may provide an insight into the boundary conditions of a procedure; however, only the evaluation as part of a validation will demonstrate the suitability of the procedure for the intended purpose. Once the method has been established, any data (such as selectivity measurements, or replicate measurements) collected during its development may be used as part of a validation study, where reasonable. Note also that substantive changes made to the procedures between method establishment and validation completion may affect the applicability of the data collected and may therefore invalidate the validation. C. Analytical Test Method Development Recommendations When analytical testing is used to comply with a requirement in chapter IX of the FD&C Act or FDA’s implementing regulations, submitters should use an analytical test method that has been validated (see section V of this guidance for reference). Analytical test methods should be performed under optimized conditions and within the limitations of the analytical test method.
Contains Nonbinding Recommendations 14 Analytical test methods should meet system suitability requirements (if applicable) to ensure that the complete testing system (including instruments, reagents, equipment, and laboratory personnel) is suitable for the intended purpose of analysis. Doing so will help ensure the data produced and submitted to FDA is accurate and reliable for FDA to use in making determinations regarding requirements of the FD&C Act or implementing regulations. Certified reference standards should be used when executing system suitability testing, validation, and verification of analytical test methods (e.g., calibration standards, internal standards, system suitability standards, and controls). To have optimal method suitability, FDA recommends a certified tobacco reference standard be used when available. System suitability acceptance criteria should be determined during the analytical test method development or optimization phase. Thereafter, analysts should determine that a method meets the system suitability criteria before accepting the results generated from an analytical test method. The frequency and acceptance criteria of system suitability evaluations should be determined by the analyst, with an understanding of the risk of discounting analytical data obtained while the system was not shown to be suitable. Typically, laboratories determine system suitability daily and have check standards interspersed during longer sample runs. Laboratories should document activities and ensure that method and data quality criteria are met, including operational maintenance and performance verification of instruments; certificates of analysis for reagents and standards; and properly labeled laboratory solutions with established expiration dates. All reference standards and solutions that have expired should not be used for any regulatory analytical testing, including validation and verification, as these solutions can add a level of uncertainty and lead to unreliable results. Laboratories should use a laboratory reagent blank with every analytical test to detect potential contamination during the test material preparation and analysis process. The reagent blank or blanks are used to identify any cross contamination and interference prior to samples being run. The analyte being measured should be absent or below the limit of detection in the laboratory reagent blank for the particular method used. If the analyte being measured in the test material is detected in the laboratory reagent blank, this would skew the amount of unknown analyte in the test material, creating unreliable results. As such, it is recommended that the results of the analysis utilizing contaminated test material should not be reported and the cause(s) of the contamination should be properly diagnosed and corrected before the analysis is repeated on the laboratory reagent blank and test material. D. Statistical Analysis Statistical analyses should be used to evaluate samples, analyze data, and both verify and validate performance characteristics. Statistical analyses of data generated during verification should be evaluated against the predetermined analytical test method validation performance criteria. All statistical procedures and parameters used in the analysis of the data should be based on sound statistical principles suitable for the intended evaluation. V. ANALYTICAL MEASUREMENT PROCEDURE
Contains Nonbinding Recommendations 15 A. General Recommendations Analytical measurement procedure (AMP) validation experiments are conducted using solutions of the analyte or analytes in representative matrices (matrices that are similar to the composition of a sample that will be subject to the procedure, e.g., NIST 1593a Tomato leaves, NIST 3222 cigarette tobacco filler.). The analytical measurement procedure starts with a solution immediately following the final extraction/solubilization of the analyte from the sample matrix (e.g., extracts from a Cambridge filter pad, extract from tobacco filler, DNPH solution, etc.). Therefore, all filtrations, centrifugations, liquid/liquid extractions, and dilutions should not be considered as error sources in the evaluation of an analytical measurement procedure. For example, the extraction efficiency, grinding, and puffing protocols should not be included in this step, because they are components of the analytical sampling procedure validation. Replicates for AMP validation are prepared from separate aliquots of the collected final extraction/ solubilization solution. The validation parameters recommended to complete the validation of the AMP include: accuracy, precision (repeatability, intermediate precision, robustness), selectivity, linearity, range, and sensitivity (limit of quantification, and limit of detection). B. AMP Specific Recommendations Accuracy measurements for the AMP are collected using replicate standard solutions in a representative matrix (see section V.A above). The accuracy is based on replicate spiked solutions (see section IV.A.1 above) and is typically reported as the % recovery; % recovery is calculated from the mean value of the analyte as measured in the replicates as compared to the known concentration of the analyte in the solution. For example, the data included in Table 2 above presents the % recovery of solutions having a known concentration. The % recovery is calculated by dividing the mean measured concentration by the known concentration and multiplying the result by 100%. Generally, increasing the number of replicates will result in a better estimation of any systematic error in the system and therefore is a better estimate of the true value. The number of replicates should always be enough to meet the predetermined criteria of the validation. The analyst should consider the effects of replicates prior to starting validation. Repeatability (precision) measurements for the AMP may be collected from the measurements used in the accuracy parameter above. The repeatability is reported as a % RSD and is calculated from the mean value and the standard deviation of the measurements. An example of this approach is demonstrated in the examples of total error probability above. Alternatively, in cases where an analyst wishes to minimize the number of replicates and the method is expected to be well within the expected performance and acceptance criteria, calibration curves collected on seven different days could be used for the accuracy, repeatability, linearity, and intermediate precision measurements. However, this approach does represent an increased risk of failing a total error probability calculation because of variability introduced by day-to-day variability. Intermediate precision for the AMP is intended to probe the typical changes that may occur with an actively used procedure in a single laboratory. Therefore, recommended components of the intermediate precision experiment include changes caused by differences in instruments, analysts, and different days. In cases where there is only one instrument in a laboratory, it is
Contains Nonbinding Recommendations 16 possible to focus the intermediate precision experiment only on the analyst and day. Regardless of the combination of the variables, FDA recommends six independent scenarios be used to complete the analysis; six independent measurements taken in six independent conditions (day, instrument, and/or analyst) generally provides an adequate model of the errors expected.16 Each scenario should be separately collected from a different AMP sample manipulation. Each of these sets should start by utilizing the sample manipulations from the same working solution. Examples statistically demonstrating some considerations for intermediate precision conditions: Assuming a laboratory has two qualified analysts (A and B), two calibrated instruments (α and β) and several days (numbers 1-6) in which to complete this experiment. The laboratory might instruct: • Analyst A to use instrument α on six days (Aα1, Aα2, Aα3, Aα4, Aα5, Aα6) • Analyst A to use instruments α and β on three days (Aα1, Aβ1, Aα2, Aβ2, Aα3, Aβ3) • Analysts A and B to use instrument α on three days (Aα1, Bα1, Aα2, Bα2, Aα3, Bα3) • Analysts A and B to use instruments α and β on two days (Aα1, Bα1, Aβ1, Bβ1, Aα2, Bα2, Aβ2, Bβ2) • Other variations may also be suitable If the laboratory instructs the following, it would likely not provide an adequate number of independent scenarios: • Analyst A to use instrument α for three days and Analyst B to use instrument β on same three days (Aα1, Aα2, Aα3) and (Bβ1, Bβ2, Bβ3). The two combinations are independent but are not part of the same sample set and, therefore, would be two sets of three determinations, rather than one set of six. • Analyst A to use instrument α, twice a day for three days. Multiple experiments by a single analyst typically do not provide insight into the longer-term variability that this experiment attempts to emulate. • Analyst A and B to use instrument α for two days (Aα1, Bα1, Aα2, Bα2) Intermediate precision is reported as a % RSD and is calculated from the mean value across all conditions tested and the standard deviation of the measurements in the same manner as the repeatability evaluation described above. Robustness is typically evaluated using a set of experiments intended to identify the boundaries of acceptable instrument setting adjustments that can be made without causing a change in the AMP. In these experiments, the analyst systematically modifies instrument conditions and settings until the resulting data no longer meet the performance criteria or exhibit other issues (e.g., peak fronting, baseline anomalies, peak broadening, peak splitting, etc.). In many cases, changes to certain settings may have no detrimental effects on the AMP. In these cases, the validation report should note the conditions that were adjusted and the extent to which the 16 Ermer, J. and P. W. Nethercote. See footnote 13.
Contains Nonbinding Recommendations 17 adjustments did not affect or change the resulting data, with special attention given to the precision, accuracy, and selectivity. In cases where the adjustments do result in changes to the data, especially regarding performance criteria, the condition or setting of each adjustment and the resulting changes should also be reported so that this information can be considered if the validated procedure is extended to other products or analytical applications. Selectivity of an AMP may be accomplished through the evaluation of solutions containing the analyte and the potential interferences. Where an interference is detected, it would be useful to describe how the interference will be addressed. In cases of a chromatographic AMP, selectivity can be obtained by demonstrating acceptable chromatography through the analysis of resolution between a pair of peaks in the chromatogram (these two peaks are termed the critical pair). The critical pair may be the analyte and the nearest eluting interferent identified during method development. Typically, a solution containing the two compounds of the critical pair are prepared from certified reference standards or is a standard mixture. This solution is used as a system suitability solution and is often also used as a system check between sample injections. In some cases, the critical pair may be two other peaks (neither are the analyte) found to elute close to each other. When a critical pair does not include the analyte, data showing that the analyte peak is resolved should be provided. Where a multi-dimensional (multi-channel) detector is used (such as a photodiode array or tandem mass spectrometer) a demonstration that interfering compounds do not result in a determinate error should be provided. The linearity and range of the AMP are typically evaluated at five or more concentrations over the linear dynamic range identified during method development. During the validation of the AMP, the solutions measured should be prepared from certified reference standards of the analyte in matrix matched solvents. In this case, the matched matrix to be used should be the solvent blank. The data obtained in the collection of the LOQ and repeatability values may be used in the linearity and range determinations. The acceptability of the linearity and range may be evaluated by calculating the total error probability at each concentration using the repeatability values from Table 3 below. The target concentration of the procedures will generally be assumed to be the mid-level concentration of the calibration curve (e.g., the 3 rd concentration in a five-point calibration curve) included in the linearity and range data sets. The slope, intercept, and degree of fit calculation (such as R2 ) may be reported but are not generally used in determining the validity of the AMP because these parameters are only loosely correlated to measurements of error.17 The limit of quantification of the AMP is typically determined through serial dilutions of low concentrations of the analyte in solvent blank. As indicated above, the LOQ is directly related to the target concentration of the procedure. For example, if an AMP is intended to measure an analyte at 100 μg/mL, an acceptable LOQ will be different from one intended for a 100 ng/mL, as validation is a determination of the suitability of a method for the intended purpose. This is because the expected amount of error is greater at lower concentrations, which is reflected in the total error probability. See section VII for further discussion of setting acceptance criteria. Where the AMP is intended for multiple target concentrations, LOQs for each target concentration may be useful and are recommended. 17 Ermer, J. and P. W. Nethercote. See footnote 13.
Contains Nonbinding Recommendations 18 The limit of detection is calculated using a solvent blank for the AMP validation. The calculated LOD represents the lowest amount of analyte that can be detected without typical matrix effects or sampling errors. This LOD represents what can be achieved by a typical laboratory and defines the limits of the measurement system and solution preparation processes. VI. TOBACCO PRODUCT ANALYTICAL SAMPLING PROCEDURES A. General Recommendations The analytical sampling procedure (ASP) in most cases will be the source of the greatest variability in measurements that cannot be credited to the variability of the tobacco product itself. Validation of the ASP cannot occur without an associated AMP. Generally, any AMP that meets the acceptance criteria of the ASP validation should provide equivalent results to an ASP. The suitability criteria of the ASP differ slightly from that of the AMP, because of the increased number of error sources encountered during sampling. For example, an analytical sampling procedure intended to measure tar in cigarette smoke will contribute greater error to the measurement than the AMP and, therefore, the acceptable error of the analytical test method will be defined by the ASP. Evaluations of the ASP are based on the effects of both the sampling system and any interferences contributed by the tobacco product that affect the analytical measurement. Therefore, a validation of the ASP should include comparative measurements of sample extracts/smoke from a certified tobacco reference standard (e.g., 1R6F, CRP1) and of the tobacco product category that is the subject of the validation. The use of these reference products allows comparison to known values, thereby reducing the number errors and better reflecting the reliability and suitability of the procedure (see discussion in section VIII(B) on creating a tobacco reference standard when a certified tobacco reference standard is not available). ASPs are generally developed to be applicable to all tobacco products in the same category (e.g., smokeless tobacco). However, the target concentrations of analytes can differ dramatically and differences in ingredients and product design may lead to substantial differences in the types and amounts of interferences collected by the ASP. Thus, each ASP should be validated and included for each tobacco product analytical test method in each regulatory submission for a tobacco product. The topic of verification is discussed at greater length in section IX. The validation parameters recommended to complete the validation of the analytical sampling procedure generally include accuracy and precision (repeatability, intermediate precision, robustness), using the certified tobacco reference standard if available. B. ASP Specific Recommendations Generally, accuracy measurements for the ASP are made using a spike and recovery approach. It can be difficult to prepare a solution from a tobacco product reference standard that does not contain the analyte. Therefore, the accuracy value should be a relative content comparison. The tobacco product reference standard is smoked/aerosolized/extracted and the resulting solution (after extraction manipulation) serves as the blank sample solution. The blank sample solution is then spiked (“fortified”) using a certified reference standard of the analyte at approximately the target concentration. The difference between the blank (unfortified) sample solution and the
Contains Nonbinding Recommendations 19 fortified sample solution represents the accuracy calculated as a % recovery. The accuracy is based on replicate spiked solutions within the AMP linear dynamic range. Generally, you should use the number of replicates that would support the fitness of the procedure. A recommendation is that no fewer than seven replicates are sufficient to provide accuracy information. Repeatability measurements for the ASP may be collected from the measurements used in the accuracy parameter above. The repeatability is reported as a % RSD and is calculated from the mean value and the standard deviation of the measurements. Intermediate precision for the ASP is intended to probe the typical changes that may occur with the procedure in a single laboratory. Therefore, changes caused by differences in instruments, analysts, and different days are individual components to include in the intermediate precision experiment. Because ASP is intended to characterize the sources of error in the sampling procedure, each of the precision measures collected is specific to the sample collection. In cases where cigarette smoking is the sampling procedure, the instrument is the smoking machine. For example, multi-port smoking machines have the potential to add a variable systematic sampling error when there are differences in the ports. Therefore, when a multi-port smoking machine is used, it would be appropriate to evaluate the systematic error present in the smoking machine used to collect HPHC data. Where this evaluation indicates a difference in systematic error it would be useful to describe how differences in the ports are addressed in a regulatory submission for a tobacco product. In cases where there is only one instrument in your laboratory, it is possible to focus the intermediate precision experiment only on the analyst and day. Regardless of the combination of the variables, we recommend that at least six independent scenarios be studied to complete the analysis as this generally provides an adequate model of the errors expected (see the description and examples in the AMP section above for further details). As suggested in the example, each scenario might be collected from a different ASP sample manipulation (with corrections as appropriate), and separately collected. Robustness is typically evaluated using a set of experiments that seeks to identify the boundaries of acceptable instrument setting adjustments that can be made without causing a change in the ASP (e.g., vaping/aerosolizing regimen for new and emerging products, homogenizing smokeless tobacco). In these experiments, the analyst systematically modifies instrument conditions and settings until the resulting data no longer meet the performance criteria or the result exhibits other significant issues. For example, evaluating the robustness of an ASP by altering sample-extraction times and sample-preparation ratios, is acceptable. In many cases, changes to a certain setting have no detrimental effects on the ASP. In these cases, validation information in support of submissions to FDA should note the conditions that were adjusted and the extent to which the adjustments yielded no changes to the analytical assessment. In cases where the adjustments do result in changes to the data, especially regarding performance criteria, the condition or setting of each adjustment and the resulting changes should also be reported. This portion of the validation is typically concluded as part of the method development. When available from that source, no additional data is needed, but the results should be reported from the method development information. The limit of detection can be calculated using a sample blank, or by a spike and recovery approach, as described in the accuracy for the ASP validation, above. The calculated LOD
Contains Nonbinding Recommendations 20 represents the lowest amount of analyte that can be detected with representative matrix effects and sampling errors. This LOD represents the practical limits that a method can achieve for the product and method being validated. VII. ANALYTICAL TEST METHOD VALIDATION ACCEPTANCE CRITERIA A critical component of a validation experiment is the determination of the acceptance criteria necessary to demonstrate that the validation procedure is suitable for its intended purpose. This determination should be made prior to the beginning of the validation experiments and should be consistent across methods utilized for validation. The acceptance criteria selected for a validation need not be associated with the acceptance criteria of a tobacco product. For reference, the validation acceptance criteria applied in the evaluation of FDA-developed methods are based upon the work of William Horwitz18 and are applied in a manner similar to that described in the FDA Food Program Validation guidance.19 A. Total Error Acceptance Ranges Generally, FDA recommends total error probability to evaluate the acceptability of the measured error components for a given analytical test method. The total error probability calculation is a statistical calculation that determines the probability that a measurement having the target concentration would fall within an acceptance criterion. When using this approach, the total error acceptance criterion should be defined prior to beginning the validation study and should be linked to concentration of the analyte in the sample matrix and criticality of the result. The lower the concentration, the wider the acceptance criteria should become. For example, nicotine in burley tobacco leaf is generally between 4 to 12 milligrams per gram of tobacco. However, an assay may measure as low as 0.1 milligram and as high as 30 milligrams and at either limit, it is scientifically recognized that accuracy will suffer. It is important to get the highest accuracy within the known range in which the analyte is likely to be seen. An approach to estimate the acceptance criteria is provided by the Horwitz-Thompson equation and the repeatability.20 As indicated in the prior sections, total error measurements for AMP validation (including accuracy, repeatability, intermediate precision, robustness, and LOQ) use the repeatability value RSD to calculate the upper and lower values. Total error measurements for the ASP validation (including accuracy, repeatability, intermediate precision, robustness, and LOQ) use the reproducibility value RSD to calculate the upper and lower values. The values provided in the table below are for illustrative purposes only and do not represent acceptable differences between tobacco products or acceptable levels of HPHCs or other constituents in a tobacco product for any reporting submission, record, or document under chapter IX of the FD&C Act or associated regulations. 18 Horwitz, W., The variability of AOAC methods of analysis as used in analytical chemistry. J. Assoc. Off. Anal. Chem. 60: 1355-1363, 1997. 19 FDA. Foods Program. Guidelines for the Validation of Chemical Methods in Food, Feed, Cosmetics, and Veterinary Products, 2019, https://www.fda.gov/media/81810/download. 20 Massart, D. L., et al., ‟Benchmarking for Analytical Methods: The Horwitz Curve.” LCGC Europe 18(10): 528, 2005.
Contains Nonbinding Recommendations 21 Table 3: Concentration and variability criteria Concentration of Analyte (%) Concentration of Analyte (ppm or ppb) Concentration with w/w units (mg/g or μg/g) Concentration Fraction Suggested ASP Limits (Reproducibility Value from Horwitz, RSD, in %)* Suggested AMP Limits (Repeatability Value from Horwitz, RSD, in %)* 10 100,000 ppm 100 mg/g 0.1 2.8 1.4 1 10,000 ppm 10 mg/g 0.01 4 2 0.1 1000 ppm 1 mg/g 0.001 5.7 2.8 0.05 500 ppm 500 μg/g 0.0005 6 3 0.01 100 ppm 100 μg/g 0.0001 8 4 0.001 10 ppm 10 μg/g 0.00001 11 6 0.0001 1 ppm 1 μg/g 0.000001 16 8 0.00001 100 ppb 0.1 μg/g 0.0000001 22 11 <0.00001 < 100 ppb < 0.1 μg/g < 0.0000001 22 22 *The RSD in Table 3 are estimates only and are not the RSD from the measured analyte (see footnote 20 reference, Massart, et al.) VIII. REFERENCE STANDARDS A. General Reference Standards All reference standards should be suitable for their intended use. Additionally, FDA recommends that all reference standards and prepared solutions should be properly labeled and stored with established expiration dates. Reference standards and solutions that have expired should not be used for any regulatory analytical testing, including validation and verification. Additionally, all reference standards and prepared solutions should be accurate and reliable. B. Tobacco Product Reference Standards A tobacco product reference standard is a tobacco product with known characteristics and is in the same category and subcategory of the test material. It is used for quality control and quality assurance during preparation and analysis of test material. It may be certified or uncertified. FDA recommends use of certified tobacco reference standards, when available. If a certified tobacco reference standard is unavailable, a tobacco product reference standard can be constructed in-house. The tobacco product reference standard should be for the same product type as the test material. In addition, the tobacco product reference standard should be homogeneous and used concurrently with every test to verify accurate determination of the analyte(s). IX. ANALYTICAL TEST METHOD VERIFICATION OF TOBACCO PRODUCTS Once a method has been validated, any subsequent substantial21 change results in a “new” method that should be independently validated to ensure that the changes did not adversely affect 21 Examples of the types of changes that could be considered “substantial” are described at length for chromatographic procedures in the current USP/NF under General Chapter Chromatography <621>, section “system suitability.”
Contains Nonbinding Recommendations 22 the suitability of the method. The extent of the validation for the “new” method depends upon the extent of change. Generally, validation should be conducted relative to a reference product within the same product category and subcategory (e.g., cigarette, filtered) to the product that is to be tested. The completed validation is applicable to the tobacco product evaluated in the validation process and can be extended to other products within the same product category and subcategory through a verification process. For example, validation of an analytical test method using a reference cigarette (such as 1R6F) does not mean that the validated procedure is suitable for the testing of other cigarette products. However, the validated method can be demonstrated to be applicable to another cigarette brand by completing a verification process. The verification process should demonstrate that the analyte of interest (e.g., nicotine or other HPHC) falls within the linear dynamic range of the validated method and that no interferences are present in the product under test that were not found in the reference product. A recommended approach to verification is described below however, alternative approaches may be used. Verification is a shortened form of a validation procedure that is used to demonstrate that a previously validated method is suitable for use with another tobacco product in the same category or in some cases where different instruments are used (typically in cases where the instrument comes from a different vendor). The verification parameters recommended include accuracy and selectivity of the sample tobacco product subject to the applied method. Additional verification parameters may be added at the analyst’s discretion. Verification should be completed for each analyte intended to be measured with the analytical test method to demonstrate the assay performs as expected and provides consistent accurate results. Verification is similar to the ASP validation approach. As with validation, performance criteria as stringent as those typically used for purposes of validation should be determined prior to conducting the verification experiments. Generally, accuracy measurements for verification are made using a spike recovery approach. Often it is difficult to prepare a solution from a reference tobacco product that does not contain the analyte. Therefore, the accuracy value should be a relative content comparison. The reference product is smoked/extracted and the resulting solution (after extraction manipulation) serves as the blank sample solution. The blank sample solution is then spiked using a certified reference standard of the analyte at approximately the target concentration. The difference between the blank (unfortified) sample solution and the spiked (fortified) sample solution represents the accuracy calculated as a % recovery. The accuracy is based on replicate spiked solutions. The validation approach is described in section IV of this guidance. Selectivity for verification may be measured by evaluating solutions containing analyte and potential interferences. Where an interference is detected, it would be useful to describe how the interference will be addressed. In cases of a chromatographic AMP, selectivity can be obtained through the demonstration of acceptable chromatography through the analysis of resolution between a pair of peaks in the chromatogram (these two peaks are termed the critical pair). The critical pair may be the analyte and the nearest eluting interferent identified during method development. Typically, a solution containing the two compounds of the critical pair are prepared from certified reference standards or is a standard mixture. This solution is used as a
Contains Nonbinding Recommendations 23 system suitability solution and is often used as a system check between sample injections. In some cases, the critical pair may be two other peaks (neither are the analyte) found to elute close to each other. When a critical pair does not include the analyte, data showing that the analyte peak is resolved should be documented. Where a multi-dimensional (multi-channel) detector is used (such as a photodiode array or precursor or product ion mass spectrum of the analyte peak), the analyst should be able to demonstrate that interfering compounds do not result in a determinate error.
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