The Use of Computational Methods in the Grouping and Assessment of Chemicals - Preliminary Investigations

Abstract

This document presents a perspective of how computational approaches could potentially be used in the grouping and assessment of chemicals, and especially in the application of read-across and the development of chemical categories. The perspective is based on experience gained by the authors during 2006 and 2007, when the Joint Research Centre's European Chemicals Bureau was directly involved in the drafting of technical guidance on the applicability of computational methods under REACH. Some of the experience gained and ideas developed resulted from a number of research-based case studies conducted in-house during 2006 and the first half of 2007. The case studies were performed to explore the possible applications of computational methods in the assessment of chemicals and to contribute to the development of technical guidance. Not all of the methods explored and ideas developed are explicitly included in the final guidance documentation for REACH. Many of the methods are novel, and are still being refined and assessed by the scientific community. At present, many of the methods have not been tried and tested in the regulatory context. The authors therefore hope that the perspective and case studies compiled in this document, whilst not intended to serve as guidance, will nevertheless provide an input to further research efforts aimed at developing computational methods, and at exploring their potential applicability in regulatory assessment of chemicals.