Table 6.

Elements of an in silico toxicology report (QMRF = QSAR Model Reporting Format)

Section	Content
Title page	Title (including information on the decision context) Who generated the report and from which organization Who performed the in silico analysis and/or expert review, including their organization Date when this analysis was performed Who the analysis was conducted for
Executive summary	Provide a summary of the study Describe the toxicity or properties being predicted Include a table or summary showing the following: The chemical(s) analyzed Summary of in silico results, reviewed experimental data and overall assessment for each toxicological effect or mechanism Summary of toxicological endpoint assessment and confidence Summary of supporting information
Purpose	Specification of the problem formulation
Materials and methods	QSAR model(s), expert alerts, and other models used with version number(s) and any parameters set as part of the prediction (e.g., QMRF format) Databases searched with version number(s) Tools used as part of any read-across with version number(s)
Results of Analysis	Details of the results and expert review of the in silico models and any experimental data, including results of the applicability domain analysis Report of any read-across analysis, including source analogs and read-across justifications
Conclusion	Summarize the overall analysis including experimental data, in silico methods and expert review Final prediction that is based on expert judgment
References	Complete bibliographic information or links to this information, including test guidelines referred to in the experimental data, etc.
Appendices (optional)	Full (or summary) study reports used or links to the report, detailed (or summary) in silico reports, reports on the models used (e.g., QMRF reports)