Review of Literature-Based Quantitative Structure-Activity Relationship Models for Bioconcentration

This 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 in support of the development of technical guidance for the implementation of the REACH legislation, and is one of a series of mini-reviews in this journal. The most widely used in silico approaches to estimate BCF are described, with emphasis on literature-based (Q)SAR models: 1) linear relationships that correlate 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.

PAVAN Manuela;  NETZEVA Tatiana;  WORTH Andrew; 

2008-01-23

WILEY-V C H VERLAG GMBH

JRC37940

1611-020X,   

https://publications.jrc.ec.europa.eu/repository/handle/JRC37940,   

10.1002/qsar.200710102,