ABSTRACT
This chapter deals with the framework on the applicability of quantitative structure–activity relationship (QSAR) analysis in the evaluation of the toxicological significance of metabolites and degradation products of active substances. The explorations by European Food Safety Authority (EFSA) and the Joint Research Centre (JRC) have formed the basis for the evaluation of the comparative performance with the help of selected software tools for genotoxicity and carcinogenicity prediction. It has even aided in the development of several case studies which have illustrated the prospects and challenges arising in the computational assessment of genotoxic and carcinogenic substances. This chapter highlights different software tools that are employed to offer/have diverse merits and demerits, depending on the precise necessity of the user/risk assessor. Thus, it can be concluded that further work is required for the development of an acceptance criteria for explicit regulatory applications, such as the evaluation of metabolites, which, in turn, will help to develop test batteries and models for the fulfilment of such criterion.
