Desde que en 2003, o quizás antes (1999, o 2001 Libro Blanco), se empezó a apostar por los QSARs, para evitar los ensayos en el caso de sustancias existentes, en reachlandés, las sustanicas en fase transitoria.
Así que, hay que ir practicando con los siguientes softwares:
- DART (Decision Analysis by Ranking Techniques),
- Toxmatch
- Toxtree
Sólo están disponibles en inglés.
DART is a powerful and user-friendly software tool designed for the ranking of chemicals according to their environmental and toxicological concern based on the most recent ranking theories. Different kinds of order ranking methods, roughly classified as total (also called even-scoring) and partial-order ranking methods (Hasse diagram technique), are implemented in DART. These methods can be used to rank chemicals on the basis of more than one variable.
Toxmatch is a flexible and user-friendly open-source software application that encodes several chemical similarity indices to facilitate the grouping of chemicals into categories and read-across.The core functionalities include the ability to compare datasets based on various structural and descriptor-based similarity indices as well as the means to calculate pair wise similarity between compounds or aggregated similarity of a compound to a set.
Toxtree is a flexible and user-friendly open-source application that places chemicals into categories and predicts various kinds of toxic effect by applying decision tree approaches, such as the Cramer classification scheme, the Verhaar scheme for aquatic modes of action, and a rulebase for skin irritation and corrosion based on rules developed by the German Federal Institute for Risk Assessment (BfR) and collaborators.
Fuente: ECB/QSAR
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