Computational Toxicology and Reach
Emilio Benfenati, Anna Lombardo, Alessandra Roncaglioni · Computational Toxicology · 2018
This chapter introduces practical examples of quantitative structure-activity relationship (QSAR) models with particular attention to the issues related to their application for regulatory purposes. QSAR models are mentioned clearly and repeatedly within the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH). The chapter discusses how the conceptual approach toward QSAR models may vary considerably. The considerations are related to the possibility of using QSARs to a compile the dossier containing the required toxicological data. Annex XI specifically identifies a series of requirements, which are codified for the first time in case of the European legislation. European Chemicals Agency (ECHA) used some models to provide examples of how to use QSAR models and to identify substance candidates that meet Annex III criteria. The chapter utilizes the virtual models for property evaluation of chemicals within a global architecture (VEGA) mainly because it has been used by ECHA for the examples it reported.