Publicly-accessible QSAR software tools developed by the Joint Research Centre†

†Presented at the 13^th International Workshop on QSARs in the Environmental Sciences (QSAR 2008), 8–12 June 2008, Syracuse, USA.

Abstract

To promote the availability of reliable computer-based estimation methods for use in the regulatory assessment of chemicals, the European Chemicals Bureau (ECB) within the European Commission's Joint Research Centre (JRC) has developed a range of user-friendly and freely available software tools. The article gives an overview of four of these tools, explaining their main functionalities and applicability: Toxtree, Toxmatch, DART and the JRC QSAR Model Database. Toxtree predicts different types of toxicological hazard and modes of action by applying decision tree approaches; it can be used for initial hazard assessments. Toxmatch is a tool for chemical similarity assessment; it can be used to compare model training and test sets, to facilitate the formation of chemical categories and to support the application of read-across between analogues. DART (Decision Analysis by Ranking Techniques) provides a variety of Multi-criteria Decision Making (ranking) methods, and can be used to support the ranking of chemicals according to their environmental and toxicological concern. Finally, the JRC QSAR Model Database is a web-based inventory of (Q)SAR models to help industry and government authorities to identify suitable (Q)SARs for chemicals undergoing regulatory review.

†Presented at the 13^th International Workshop on QSARs in the Environmental Sciences (QSAR 2008), 8–12 June 2008, Syracuse, USA.

Keywords:

• QSAR software
• Toxtree
• Toxmatch
• DART
• JRC QSAR model database

Acknowledgements

The authors gratefully acknowledge Nina Jeliazkova (Ideaconsult Ltd., Bulgaria) for her role in developing Toxtree, Toxmatch and the JRC QSAR Model Database; and Roberto Todeschini (Talete srl, Italy) for his role in developing DART.

Notes

†Presented at the 13^th International Workshop on QSARs in the Environmental Sciences (QSAR 2008), 8–12 June 2008, Syracuse, USA.

Note

1. From 1 June 2008, the name of ECB ceased to exist, due to a renaming of JRC units. However, the documents and tools described in this paper continue to be made available by the JRC.