The current status and future applicability of quantitative structure-activity relationships (QSARs) in predicting toxicity.
The current status of quantitative structure-activity relationships (QSARs) in predicting toxicity is assessed. Widespread use of these methods to predict toxicity from chemical structure is possible, both by industry to develop new compounds, and also by regulatory agencies. The current use of QSARs is restricted by the lack of suitable toxicity data available for modelling, the suitability of simplistic modelling approaches for the prediction of certain endpoints, and the poor definition and utilisation of the applicability domain of models. Suggestions to resolve these issues are made.
Cronin
Mark T D
MT
School of Pharmacy and Chemistry, Liverpool John Moores University, Byrom Street, Liverpool L3 3AF, UK.
D000826:Animal Testing Alternatives; D000818:Animals; D004353:Drug Evaluation, Preclinical; D006077:Government Agencies; D006801:Humans; D007221:Industry; D011237:Predictive Value of Tests; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests / Q000379:methods*; D015262:Xenobiotics / Q000737:chemistry
D015262:Xenobiotics