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.
JRC QSAR Model Database homepage
The QSAR Model Reporting Format (QMRF) is a harmonised template for summarising and reporting key information on (Q)SAR models, including the results of any validation studies. The information is structured according to the OECD (Q)SAR validation principles.  The QSAR Prediction Reporting Format (QPRF) is a harmonised template for summarising and reporting substance-specific predictions generated by (Q)SAR models.

Access the JRC QSAR Model Database

Download list of published reports

New User Manual_JRC QSAR Model Database 01-2014

   

 

The JRC QSAR Model Database in brief

JRC QSAR Model Database access part 01-2014

  • Developers and users of (Q)SAR models can submit to the JRC information on (Q)SARs by using the (Q)SAR Model Reporting Format (QMRF).
  • The JRC will perform a quality control (i.e. adequacy and completeness of the documentation) of the QMRFs submitted.
  • Properly documented summaries of (Q)SARs (i.e. robust summaries) will be included in the JRC QSAR Model Database.
  • The JRC QSAR Model Database will help to identify valid (Q)SARs. e.g. for the purposes of REACH.
  • The QMRF is expected to be a communication tool between industry and the authorities under REACH.
  • Inclusion of the model in the JRC QSAR Model Database does not imply acceptance or endorsement by the JRC or the European Commission.
  • Responsibility for use of the models lies with the end-users.

Q­SAR Model Reporting Format (QMRF)

QMRFormat 01-2014  Reviewer's Protocol 01-2014 The New User Manual_JRC QSAR Model Database 01-2014 explaines in detail all chapters of the QSAR Model Reporting Format.

New User Manual JRC QSAR Model Database

Some guidelines and a predefined protocol to assist those involved in the review of QMRFs have also been developed and can be downloaded here:

New Reviewer's protocol_JRC QSAR Model Database 01-2014 (pdf file)
New Reviewer's protocol_JRC QSAR Model Database 01-2014 (word file)


QMRF Editor

QMRF editor 01-2014
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.

QMRF Editor (standalone desktop application; v2.0.0)


 New editorial Guidelines have been developed in order to help users to create QMRFs. 

New Editorial Guidelines_JRC QSAR Model Database 01-2014 (pdf file)

New Editorial Guidelines_JRC QSAR Model Database 01-2014 (doc file)

 

Creation of SDF files associated with QMRFs

SDF file opened with ChemFileBrowser 01-2014
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.
Instructions how to create SDF files 01-2014



 

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:  
  • Nonlinear QSAR: artificial neural network for acute aquatic toxicity(pdf file):
    Q13-33-0041
Valid example II:
  • QSAR for mammalian cell mutagenicity of alpha, beta-unsaturated carbonyl compounds (pdf file):
    Q13-410-0047