QSAR approaches to predicting toxicity

Abstract

Due to the demands of time and the high cost of testing compounds for toxicity in test animals, it would be an advantage to be able to estimate the toxic response of chemical agents using theoretical approaches. Predicting whether a compound will be toxic or nontoxic is a classification problem and the methods of studying quantitative structure activity relationships (QSAR) can be used for this purpose [Hansch C. (1969) Accounts Chem. Res., 2, 232]. It should be recognized, however, that formulating the QSAR problem as one of active vs. inactive makes it different from classical QSAR problems. This requires that methods be applied that can predict the category of a compound to be used i.e., so-called methods of pattern recognition (Varmuza K. (1983) J. Chem. Info. Comp. Sci. 23, 6) being required. There are several methods of pattern recognition that can be used with some being more suitable than others. The nature of this unique QSAR problem, the appropriate methods to apply, and some of the pitfalls of applying QSAR techniques to predicting toxicity are discussed.