Computational Tools

The Computational Toxicology Group supports the development of QSAR and statistical analysis software tools that are potentially useful for regulatory purposes. More details about these tools can be found below.

Toxtree

The JRC commissioned the development of an open source computer program capable of estimating different types of toxic hazard by applying decision tree approaches. Toxtree is suitable for use on a standalone PC, and has been designed with flexible capabilities for future extensions. Currently, plug-ins are available for applying the following rulebases: a) the Cramer classification scheme for TTC (Threshold of Toxicological Concern) estimation; b) an extended Cramer scheme; c) the Verhaar scheme for predicting the mode of toxic action in aquatic species; d) decision trees for estimating skin and eye irritation and corrosion potential, based on the BfR rules, e) the Benigni-Bossa rulebase for mutagenicity and carcinogenicity; f) the ToxMic rulebase for the in vivo micronucleus assay; g) structural alerts for the identification of Michael acceptors; and h) the START rulebase for persistance / biodegradation potential. Read more....

Toxmatch 

The JRC commissioned the development of an open source computer program that encodes several chemical similarity indices in order to to facilitate the grouping of chemicals, thereby supporting the development of chemicals categories and the application of read-across between analogues. Read more....

DART (Decision Analysis by Ranking Techniques) 

The JRC commissioned the development of an open-source computer program to implement a variety of ranking methods. These are decision support techniques used for the ranking of various alternatives on the basis of more than one variable. Read more....

METIS (Metabolic Information Input System) 

The JRC commissioned the development of an open-source computer program for the storage and input of information on metabolism and degradation reactions. Read more....

Danish (Q)SAR Database 

To support the regulatory assessment of chemicals, the Danish Environmental Protection Agency (EPA) constructed a (Q)SAR database comprising predictions made by some 70 models for about 166,000 organic chemicals for a wide range of different endpoints. In 2004, a collaborative project was set up between the Danish EPA and the JRC to develop an internet-accessible version of this database. The internet version of the Danish (Q)SAR Database was constructed to enable different types of searching, including structure (substructure/exact match) searching, ID (CAS number, name) searching and parameter (endpoint) searching. Read more....

QSAR Reporting Formats and the JRC QSAR Model Database 

The JRC is developing an inventory of (Q)SAR models which are made freely available. This inventory includes a collection of robust summaries of (Q)SAR models compiled by using a standard (Q)SAR Model Reporting Format (QMRF). The QMRF template is available for download. Read more....

Important: Disclaimer

The JRC is not responsible for the accuracy of the information contained in these tools and accepts no liability for the use of any information obtained from them.