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  1. Asessment of developmental toxicity potential of chemicals by quantitative structure-toxicity relationship models.

    Article - En anglais

    Statistically significant quantitative structure-toxicity relationship (QSTR) models have been developed for assessing developmental toxicity potential (DTP) of chemicals.

    Three submodels, one each for aliphatic, heteroaromatic and carboaromatic compounds, have been cross-validated to ascertain their robustness.

    The specificities of the models range from 86% to 97%, and their sensitivities between 86% and 89%. For convenient computer-assisted application, the models are installed in a toxicity assessment software package, TOPKAT, which has been recently enhanced with algorithms to identify whether or not a query structure is inside the optimum prediction space (OPS) of a QSTR model.

    Different functionalities of the TOPKAT program have been explained by assessing the DTP of a number of compounds not used in the model training sets.

    The DTP of 18 existing drugs was assessed using these models ; the DT assay results were available for 5 of these.

    Three of these 5 molecules were identified to be inside the OPS and their TOPKAT assessment matched their experimental assignment.

    Mots-clés Pascal : Composé chimique, Polluant, Environnement, Toxicité, Reproduction pathologie, Tératogène, Evaluation, Prédiction, Relation structure activité, Modélisation, Méthode étude

    Mots-clés Pascal anglais : Chemical compound, Pollutant, Environment, Toxicity, Reproduction diseases, Teratogen, Evaluation, Prediction, Structure activity relation, Modeling, Investigation method

    Logo du centre Notice produite par :
    Inist-CNRS - Institut de l'Information Scientifique et Technique

    Cote : 95-0472973

    Code Inist : 002A30E. Création : 01/03/1996.