Publicly-accessible QSAR Software Tools Developed by the Joint Research Centre

To promote the availability of reliable computer-based estimation methods for use in the regulatory assessment of chemicals, the European Commission¿s Joint Research Centre (JRC) has developed a range of user-friendly and freely available software tools. The paper 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.

PAVAN Manuela;  WORTH Andrew; 

2008-12-12

TAYLOR & FRANCIS LTD

JRC48610

1062-936X,   

http://www.informaworld.com,    https://publications.jrc.ec.europa.eu/repository/handle/JRC48610,   

10.1080/10629360802550390,