Quantitative Structure-Activity Modelling of Toxic Compounds

Abstract

Continuous exposure of living organisms to toxic compounds is a major health issue. Studying the effects of toxic compounds is a difficult task because compounds are present at trace levels in complex media with other toxic compounds. Toxicity evaluation by animal testing is long and costly. Therefore, this chapter reviews an alternative method of toxicity evaluation, named quantitative structure-activity relationship (QSAR) modelling, which is used to predict the acute toxicity of substances. The principle is that the molecular structure is correlated with toxicological effects. The characteristics of toxic compounds are computed and correlated using software tools and databases. Biodegradation features and classification methods are discussed. Various computational tools and databases are presented. This review also presents the discipline of bionformatics, to study risk, toxicity and biodegradability.