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Food and Chemical Toxicology
Article . 2014 . Peer-reviewed
License: CC BY NC ND
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Food and Chemical Toxicology
Article
License: CC BY NC ND
Data sources: UnpayWall
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Food and Chemical Toxicology
Article . 2014
License: CC BY NC ND
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Predicting the bioconcentration factor of highly hydrophobic organic chemicals

Authors: Garg, Rajni; Smith, Carr J.;

Predicting the bioconcentration factor of highly hydrophobic organic chemicals

Abstract

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.

Related Organizations
Keywords

QSAR, Organic chemicals, Hydrophobicity, Cyprinidae, Quantitative Structure-Activity Relationship, Reproducibility of Results, Toxicology, Risk Assessment, United States, Random Allocation, Bioconcentration factor, Animals, Octanol–water partition coefficient, Organic Chemicals, United States Environmental Protection Agency, Hydrophobic and Hydrophilic Interactions, Risk assessment, Food Science

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
64
Top 1%
Top 10%
Top 10%
hybrid