Prediction of toxicity using quantitative structure-activity relationships.

Abstract

The relationships between toxicity and physicochemical indices of derivates of four chemical groups: of phenol, benzene, aniline and aliphatic amine were studied. Using the Hansch model the feasibility of using the octanol/water partition coefficient, electronic and steric constants was estimated. The acute lethal doses and no effect levels for rats were found not to be predictable using these parameters. The molecular connectivity indices, which describe the topology of the molecular structure have shown a closer relationship to toxicity, than the physicochemical parameters. The application of both physicochemical and molecular connectivity indices provided the best correlations and has been recommended for prediction of toxicological parameters.