期刊
FOOD AND CHEMICAL TOXICOLOGY
卷 69, 期 -, 页码 252-259出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.fct.2014.03.035
关键词
QSAR; Bioconcentration factor; Risk assessment; Organic chemicals; Hydrophobicity; Octanol-water partition coefficient
资金
- American Chemistry Council [5466]
Bioconcentration refers to the process of uptake and buildup of chemicals in living organisms. Experimental measurement of bioconcentration factor (BCF) is time-consuming and expensive, and is not feasible for a large number of chemicals of regulatory concern. Quantitative structure-activity relationship (QSAR) models are used for estimating BCF values to help in risk assessment of a chemical. This paper presents the results of a QSAR study conducted to address an important problem encountered in the prediction of the BCF of highly hydrophobic chemicals. A new QSAR model is derived using a dataset of diverse organic chemicals previously tested in a United States Environmental Protection Agency laboratory. It is noted that the linear relationship between the BCF and hydrophobic parameter, i.e., calculated octanol-water partition coefficient (ClogP), breaks down for highly hydrophobic chemicals. The parabolic QSAR equation, log BCF = 3.036 ClogP - 0.197 ClogP(2) - 0.808 MgVol (n = 28, r(2) = 0.817, q(2) = 0.761, s = 0.558) (experimental log BCF range = 0.44-5.29, ClogP range = 3.16-11.27), suggests that a non-linear relationship between BCF and the hydrophobic parameter, along with inclusion of additional molecular size, weight and/or volume parameters, should be considered while developing a QSAR model for more reliable prediction of the BCF of highly hydrophobic chemicals. (C) 2014 The Authors. Published by Elsevier Ltd.
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