Mutagenicity, Carcinogenicity, and Other End points

Aiming at understanding the structural and physical chemical basis of the biological activity of chemicals, the science of structure–activity relationships has seen dramatic progress in the last decades. Coarse-grain, qualitative approaches (e.g., the structural alerts), and fine-tuned quantitative structure–activity relationship models have been developed and used to predict the toxicological properties of untested chemicals. More recently, a number of approaches and concepts have been developed as support to, and corollary of, the structure–activity methods. These approaches (e.g., chemical relational databases, expert systems, software tools for manipulating the chemical information) have dramatically expanded the reach of the structure–activity work; at present, they are powerful and inescapable tools for computer chemists, toxicologists, and regulators. This chapter, after a general overview of traditional and well-known approaches, gives a detailed presentation of the latter more recent support tools freely available in the public domain.