The present status of QSAR in toxicology

The current status of the use of Quantitative Structure-Activity Relationships (QSARs) in toxicology, both environmental (i.e. ecotoxicology) and human health effects, are described with a particular emphasis on the science since 1995. Discussions of ecotoxicity QSARs focus on recent information that relates to separation of effects based on modes of toxic action. Particular attention is given to the response-surface approach to modeling toxic potency of baseline and non-specific soft electrophiles (i.e. the majority of industrial organic chemicals) and the development of rules-based expert systems to aid in the selection of the most appropriate QSAR. In addition the more recent application self-organizing dynamical algorithms such as artificial neural networks to ecotoxicity data is described. Recent QSAR modeling of estrogenicity, an example of receptor-mediated effects, are described with particular emphasis on 2D structural alerts as screening tools and QSARs developed with data for the recombinant yeast assay. In addition the current status of modeling human health effects include mutagenesis and carcinogenesis, developmental toxicity, skin sensitization, and skin and eye irritation is described. (C) 2002 Elsevier Science B.V. All rights reserved.