Prediction of Noninteractive Mixture Toxicity of Organic Compounds Based on a Fuzzy Set Method.

Abstract

Current methods for the prediction of mixture toxicity have shown to be valid for mixtures that conform to some assumptions that were ideally formulated for mixtures comprising constituents exhibiting either completely similar or dissimilar mechanisms of action. Approaches are needed that predict the toxicity of mixtures representative of real environmental occurrences i.e., those comprising constituents of mixed similar and dissimilar compounds and therefore are more complex. In this paper such a methodology is proposed which uses molecular descriptors and fuzzy set theory to characterize the degree of similarity and dissimilarity of mixture constituents, integrates the concentration addition and independent action models, and therefore is called INFCIM (INtegrated Fuzzy Concentration addition − Independent action Model). INFCIM is tested in two case studies using toxicity data of four mixtures, and its performance is compared against those of both concentration addition and independent action models. Mi...