Review of Literature‐Based Quantitative Structure–Activity Relationship Models for Bioconcentration

Abstract

AbstractThis paper reviews the state of the art of in silico methods for assessing the tendency of a substance to bioconcentrate in aquatic organisms usually expressed as its Bioconcentration Factor (BCF). It is based on an in‐depth review performed by the European Chemicals Bureau of the European Commission's Joint Research Centre in support of the development of technical guidance for the implementation of the REACH legislation, and is one of a series of minireviews in this journal. The most widely used in silico approaches to estimate BCF are described, with emphasis on literature‐based (Quantitative) Structure‐Activity Relationship [(Q)SAR] models: (1) linear relationships that correlate the BCF with octanol–water partition coefficient; (2) (Q)SAR models based on experimentally derived descriptors and (3) new (Q)SAR models aimed to evaluate the potential of other descriptors. Recommendations for further research are also provided.