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

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Select “all fields” in the “Detail level” dropdown menu. Block “Administrative data” − the field “Purpose flag” to state whether the estimate is used as a key study, a weight-of-evidence approach, or as supporting information − the field “Study result type” to state “(Q)SAR” Select a suitable reliability score but bear in mind that for (Q)SAR predictions it should normally be maximum 2. Block “Data source” − the field “Reference type” to state whether the reference is a publication, from a software, company in-house model etc. − the fields “Author” and “Year” is used to include data on who developed the model and the year when it was developed/published. Additionally, “Title” field to state the name of the software and its version and/or publication, and “Bibliographic source” to provide information where the model can be retrieved. − the field “Data access” to provide information on accessibility of the prediction. Block “Materials and methods” − make sure that the field “Test guideline” is filled, e.g. “other guideline” plus text in the adjacent field. The REACH Guidance document on the validation of the (Q)SAR models or the test guidelines used to generate the data for the training set could be cited. 7
− the field “Principles of method other than guideline” is used to include the name of the model. Block “Test materials” − select “yes” in the drop down menu "Test material same as for substance defined in section 1 (if not read across)”, if the (Q)SAR model is applied to the substance as reported in section 1.1 of the IUCLID 5 dossier. If the (Q)SAR prediction refers to one constituent of the substance, select “no” and indicate the identity of the constituent in the “Test material identity” − the field “Test material identity” is used to include information on the substance for which the prediction was made. Please note, that the substance for which the registration is being made may contain more than one constituent. Each individual constituent for which the prediction is made should be listed in this field. Please note that it may be useful to prepare in such cases 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 different models, assessments, etc have to be applied). − the field “Details on test material” is used to include the structural representation (e.g. SMILES notation, mol file as attachment etc.) and possible descriptor values if used and as used to derive the prediction. If the substance contains impurities for which a prediction is made, the chemical identification should be reported in the “Details on the test material”, including the structural representation or possible descriptor values used. As for constituents, the generation of an individual endpoint study record for an impurity can be useful, particularly when different models, assessments, etc have to be applied because of different chemical properties. − Confidential information can be placed in “Confidential details on test material”. 8
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 and 8: 3. QUESTIONS ON HOW TO APPLY AND RE
Page 9: classification and labelling and/or
Page 13 and 14: − the result of the adequacy asse
Page 15: European Chemicals Agency P.O. Box

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

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