Practical Guide 5: How to report (Q)SARs - ECHA - Europa

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A reference to a well-documented model or a (Q)SAR Model Reporting Form (QMRF), attached to a dossier, will be beneficial for the dossier submitter and is highly recommended. See the Guidance on information requirements and chemical safety assessment, Chapter R.6: (Q)SARs and grouping of chemicals (R.6.1.9.1) for more details on how to generate in the QMRF. Please note that the JRC (Q)SAR Model Database (QMDB) is intended to provide information on (Q)SAR models submitted to JRC for peer review (http://qsardb.jrc.it/qmrf/search_catalogs.jsp). There is no formal adoption process foreseen for (Q)SAR models; the validity, applicability and adequacy of (Q)SAR models for regulatory purposes will be assessed on a case-by-case basis. NOTE: A valid (Q)SAR model does not necessarily produce a valid prediction. It is necessary to assess whether the substance falls within the applicability domain of the (Q)SAR model, that the results are adequate for the purpose of classification and labelling and/or risk assessment, and that adequate and reliable documentation of the applied method is provided. 3.3. Does the substance fall within the applicability domain of the (Q)SAR model? In order to get a reliable prediction, it is important to verify that the chemical of interest falls within the applicability domain of the model. The concept of applicability domain was introduced to assess the probability of a chemical being covered by the (Q)SAR training set and it is connected to the reliability of the prediction. The applicability of a model could, for example, be based on the (sub)structures present in the molecules and/or a range of molecular descriptor or prediction values. The applicability domain can also be defined by chemicals (or their metabolites/degradation products) having the same reaction mechanisms: e.g. types of reactivity or interaction with biomolecules. Sometimes it is not the chemical itself which reacts with biomolecules but its metabolites/degradation products. Therefore, it is also important to investigate metabolic/degradation pathways and the reactivity of the metabolites/degradation products. See the Guidance on information requirements and chemical safety assessment, Chapter R.6: (Q)SARs and grouping of chemicals (R.6.1.5.3) for more details. 3.4. Is the model prediction adequate for the purpose of classification and labelling and/or risk assessment? For a (Q)SAR prediction to be adequate, it should be not only reliable, but also relevant for regulatory decision. The adequacy of the model prediction for the purpose of 5
classification and labelling and/or risk assessment will be very much endpointdependent. Additional information might be needed to assess the generated prediction for adequacy in the context of a regulatory decision. Therefore, the validity (are the five OECD principles on scientific validity of a model fulfilled?), applicability (can reliable predictions be expected if the model is applied to the substance of interest?) and relevance (is the information generated which is needed for the risk assessment and/or classification and labelling?) needs to be assessed for each individual prediction. Scientifically valid (Q)SAR model Reliable (Q)SAR result Adequate (Q)SAR result (Q)SAR model relevant for the regulatory purpose 6 (Q)SAR model applicable to query chemical 3.5. How do I report a (Q)SAR prediction in IUCLID 5? To report a (Q)SAR prediction in IUCLID 5, the following information has to be provided: 1. Information on the validity of the (Q)SAR model. 2. Verification that the substance falls within the applicability domain of the (Q)SAR model. 3. Assess the adequacy of the results for the purpose of classification and labelling and/or risk assessment. The information on these three points should be compiled according to the (Q)SAR Prediction Reporting Format (QPRF). See the Guidance on information requirements and chemical safety assessment, Chapter R.6: (Q)SARs and grouping of chemicals (R.6.1.10.1) for more details on QPRF. Note: the substance for which the registration is being made may contain more than one constituent and/or impurities. In such cases it may be useful to prepare an individual endpoint study record for each constituent in order to be able to address each chemical separately (recommended if constituents have different properties and thus different models, assessments, etc. have to be applied). The information shall be reported in the IUCLID 5 endpoint study records as follows:
Page 1 and 2: Practical guide 5: How to report (Q
Page 3 and 4: TABLE OF CONTENTS 1. INTRODUCTION .
Page 5 and 6: 2. HOW TO GET STARTED WITH (Q)SARS
Page 7: 3. QUESTIONS ON HOW TO APPLY AND RE
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