The ProtoQSAR article entitled “Applications of chemoinformatics in predictive toxicology for regulatory purposes, especially in the context of the EU REACH legislation” has been published in the “International Journal of Quantitative Structure-Property Relationships (IJQSPR)” of the IGI Global editorial.
The application of computational methods in predictive toxicology is relatively recent, but it is experiencing a great boost given the new regulatory needs imposed by regulations such as REACH. Compliance with the legislation involves the performance of a large number of animal tests to demonstrate the safety of the chemical compounds subject to registration. These animal assays can be significantly reduced by the use of alternative methods such as computer studies, provided they meet certain specific conditions that guarantee their quality and predictive effectiveness. Computational toxicology aims to use mathematics, statistics, chemical modeling and computer tools to predict the toxic effects of chemicals on human health and/or the environment, and to better understand the mechanisms by which a certain chemical induces damage.
In this article, we review the state of the art of the different existing computational methods, with particular emphasis on the development and application of the QSAR models. We also review the most appropriate databases and programs for the generation of robust and reliable predictions, and discuss the limitations and degree of acceptance of these methods in the regulatory field, and in particular in the case of REACH.
Complete reference: Applications of Chemoinformatics in Predictive Toxicology for Regulatory Purposes, Especially in the Context of the EU REACH Legislation. Rafael Gozalbes, Jesús Vicente de Julián-Ortiz. International Journal of Quantitative Structure-Property Relationships. Volume 3. Issue 1. January-June 2018(DOI: 10.4018/IJQSPR.2018010101).