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|Title:||Review of Literature-Based Quantitative Structure-Activity Relationship Models for Bioconcentration|
|Authors:||PAVAN MANUELA; NETZEVA TATIANA; WORTH ANDREW|
|Citation:||QSAR & COMBINATORIAL SCIENCE vol. 27 no. 1 p. 21-31|
|Publisher:||WILEY-V C H VERLAG GMBH|
|Type:||Articles in periodicals and books|
|Abstract:||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.|
|JRC Directorate:||Institute for Health and Consumer Protection Historical Collection|
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