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JRC QSAR Model Database

  1. Rationale
  2. Quantitative Structure-Activity Relationship (QSAR) Models
  3. QSAR Model Reporting Format (QMRF)
  4. Data Base Content
  5. User Support
  6. Access the JRC QSAR Model database

1. Rationale

Documenting the validity of QSAR models

Regulatory toxicology has traditionally relied on studies in laboratory animals to characterise the hazards of chemicals. Given the growth of legislative mandates worldwide, traditional approaches are unlikely to be sufficient to address the increase in chemical assessments required. Alternative approaches such as (Quantitative) Structure Activity Relationships ((Q)SAR) are a cost effective solution and have the potential to save time, money and minimise animal testing. The European Commission and OECD are actively working towards the development of alternative non-testing approaches such as chemical categories and read-across as well as (Q)SAR to predict chemical behaviour and activity of chemicals.

Based on the joint OECD activities to define accepted valid criteria the QSAR Model Reporting Format (QMRF) was developed by the JRC and EU Member State authorities as a harmonised template for summarising and reporting key information on QSAR models, including the results of any validation studies. The information is structured according to the OECD validation principles.

2. Quantitative Structure-Activity Relationship (QSAR) Models

Quantitative Structure-Activity relationship (QSAR) models can be used to predict properties needed for hazard and risk assessment and for which data gaps exist. The JRC QSAR Model Database provides information on the validity of QSAR models that have been submitted to the JRC. The database is intended to help to identify valid QSARs, e.g. for the registration and authorisation purposes of chemical substances within the context of REACH Registration, Evaluation, Authorisation and Restriction of Chemicals (EC 1907/2006), a European Union regulation dated 18.December 2006. Read more in our (Q)SARs and REACH section. Read more.....

Do you know about the US/EC Joint Project on Evaluation of (Q)SARs? Read about.....

Read our background information. Read more.....

3. QSAR Model Reporting Format (QMRF)

The QSAR Model Reporting Format (QMRF)is an internationally harmonised template for summarising and reporting key information on QSAR models, including the results of any validation studies. The information is structured according to the OECD principles for the validation of QSAR models.

Developers and users of QSAR models can submit information on these models by using the QMRF. The JRC will then perform a quality control of the QMRF documentation submitted, so that properly documented summaries can be included in the JRC QSAR Model Database.

Inclusion of a 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.

4. Data Base Content

number of published model descriptions per endpoint in the JRC QSAR Model data base

Release Notice:
This is the first release of an entirely new JRC QSAR Model Data base version developed to enhance user interface and information display. Your feed-back is very welcome.
Please note that new identifiers for QMRF documents have been assigned. The previous numbers are indicated for each QSAR model description (section 10).
A comprehensive list of all published reports with old and new registration numbers is accessible from here: download.

 

 

5. User Support

  1. Submission: Please download the QMRF Editor, describe your models by completing the form and send the descriptions to our mailbox accompanied by any supporting information as validation set, training set, test set in sdf format or other relevant documents in pdf format.
  2. Editor Use: 

    For the description of QSAR Models in compliance with the criteria for data content of the JRC database an Editor has been made available. Depending on the type of substances studied, the following editor versions shall be downloaded and used:

    • QMRFEditor-2.0.0: all QSAR models except for those investigating Nanomaterials (download)
    • QMRFEditor-3.0.1: QSAR models investigating Nanomaterials (download)

6. Access the JRC QSAR Model Database

More information on QSAR Tools, the JRC QSAR Model Database and the QSAR Model Reporting Format is available from here.

 

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