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 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.
Pavan
M
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Institute for Health and Consumer Protection, Joint Research Centre, European Commission, Ispra (VA), Italy.
Worth
A P
AP
D003247:Conservation of Natural Resources; D005060:Europe; D015386:Hazardous Substances / Q000494:pharmacology* / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D012984:Software
D015386:Hazardous Substances