August 17, 2009 by Mark Crane


Albania, Melanie and I were recently asked to contribute an article to a special supplement of Chemistry Today dedicated to REACH. REACH (Registration, Evaluation, Authorisation and Restriction of Chemical substances) is EU legislation with the aim to improve the protection of human health and the environment through the better and earlier identification of the intrinsic properties of chemical substances.

Where there are gaps in a chemical substance’s health or environmental effects dataset, REACH requires Registrants to fill them, initially by considering approaches that do not require animal testing. In the article we describe some of the computational approaches which we regularly use to fill data gaps for clients, discussing their strengths and weaknesses. We also describe approaches to make better use of more plentiful data sets, which are available for some substances. A very brief summary of the article is included below. Access to the full article is available for free from the Chemistry Today website for a limited period.

Filling data gaps

Approaches that can be used to fill data gaps include Quantitative Structure Activity Relationships (QSARs), read-across based on structural similarity, and derivation of Thresholds of Toxicological Concern (TTC) for substances with low exposure concentrations.