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Toxicological Sciences 56, 8-17 (2000)
Copyright © 2000 by the Society of Toxicology

Forum

The Practice of Structure Activity Relationships (SAR) in Toxicology

James D. McKinney*,1, Ann Richard*, Chris Waller{dagger}, Michael C. Newman{ddagger} and Frank Gerberick§

* United States Environmental Protection Agency/NHEERL, 111 Alexander Drive, Research Triangle Park, North Carolina 27711; {dagger} Sphinx Pharmaceuticals, Inc., Research Triangle Park, North Carolina 27709; {ddagger} Virginia Institute of Marine Science, Gloucester Point, Virginia 23062; and § The Procter & Gamble Company, Cincinnati, Ohio 45253

ABSTRACT

Both qualitative and quantitative modeling methods relating chemical structure to biological activity, called structure-activity relationship analyses or SAR, are applied to the prediction and characterization of chemical toxicity. This minireview will discuss some generic issues and modeling approaches that are tailored to problems in toxicology. Different approaches to, and some facets and limitations of the practice and science of, SAR as they pertain to current toxicology analyses, and the basic elements of SAR and SAR-model development and prediction systems are discussed. Other topics include application of 3-D SAR to understanding of the propensity of chemicals to cause endocrine disruption, and the use of models to analyze biological activity of metal ions in toxicology. An example of integration of knowledge pertaining to mechanisms into an expert system for prediction of skin sensitization to chemicals is also discussed. This minireview will consider the utility of modeling approaches as one component for better integration of physicochemical and biological properties into risk assessment, and also consider the potential for both environmental and human health effects of chemicals and their interactions.

Key Words: structure-activity relationships (SAR); SAR science; elements; models; prediction systems; issues in toxicology.


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