The Practice of Structure Activity Relationships (SAR) in Toxicology

Both qualitative and quantitative modeling methods relatingchemical structure to biological activity, called structure-activityrelationship analyses or SAR, are applied to the predictionand characterization of chemical toxicity. This minireview willdiscuss some generic issues and modeling approaches that aretailored to problems in toxicology. Different approaches to,and some facets and limitations of the practice and scienceof, SAR as they pertain to current toxicology analyses, andthe basic elements of SAR and SAR-model development and predictionsystems are discussed. Other topics include application of 3-DSAR to understanding of the propensity of chemicals to causeendocrine disruption, and the use of models to analyze biologicalactivity of metal ions in toxicology. An example of integrationof knowledge pertaining to mechanisms into an expert systemfor prediction of skin sensitization to chemicals is also discussed.This minireview will consider the utility of modeling approachesas one component for better integration of physicochemical andbiological properties into risk assessment, and also considerthe potential for both environmental and human health effectsof chemicals and their interactions.