JRC QSAR Model Database and QSAR Model Reporting Formats
In the regulatory assessment of chemicals (e.g. under REACH), (Q)SAR models are playing an increasingly important role in predicting properties for hazard and risk assessment. This implies both a need to be able to identify relevant (Q)SARs and to use them to derive estimates and/or have access to their pre-calculated estimates. To help meet these needs, we are developing an database of (Q)SAR models (i.e. an inventory of information on the models). The JRC QSAR Model Database is freely accessible from this website.
The JRC QSAR Model Database in brief
QSAR Model Reporting Format (QMRF)
The New User Manual_JRC QSAR Model Database 01-2014 explaines in detail all chapters of the QSAR Model Reporting Format.
Some guidelines and a predefined protocol to assist those involved in the review of QMRFs have also been developed and can be downloaded here:
A QMRF Editor (v0.05), which provides a user-friendly way of filling in the QMRF, is accessible as a Java web start application. The new version 2.0.0 is a standalone desktop application, available at SourceForge net.
New editorial Guidelines have been developed in order to help users to create QMRFs.
Creation of SDF files associated with QMRFs
An important step in the preparation of a QMRF is to generate and provide SDF files including all necessary information about training/test set molecules (i.e. identifiers of all compounds, e.g. CAS/InChI/name/formula; visualised 3D structures; experimental and predicted values of target properties/parameters; the values of molecular descriptors). Practical guidance on how to create SDF files associated with QMRFs is given here.
Examples of reporting formats
To illustrate how to complete the QSAR Model reporting formats, some examples are made available here.
For possible inclusion in the JRC (Q)SAR Model Database, QMRFs should be compiled and submitted in the form of XML files by using the QMRF Editor (follow link above).
Valid example I: