Use of quantitative structural analysis to predict fish bioconcentration factors for pesticides

Journal of Agricultural and Food Chemistry
Scott H JacksonGareth Thomas

Abstract

The focus of this research was to develop a model based solely on molecular descriptors capable of predicting fish bioconcentration factors (BCF). A fish BCF database was developed from high-quality, regulatory agency reviewed studies for pesticides based on the same laboratory protocol and the same fish species, Lepomis macrochirus. A commercially available software program was used to create a quantitative structure-activity relationship (QSAR) from 93 BCF studies based on unique molecules. An additional 16 molecules were used to test the accuracy of QSAR model predictions for a variety of pesticide classes. Regression of the measured versus predicted log BCF values yielded a regression coefficient of 0.88 for the validation data set. On the basis of the results from this research, the ability to predict BCF by a QSAR regression model is improved using a fully structurally derived model based solely on structural data such as the number of atoms for a given group (e.g., -CH3) or the local topology of each atom as derived from electron counts. Such descriptors provide insightful information on a molecule's potential BCF behavior in aquatic systems.

References

Sep 10, 2003·Environmental Toxicology and Chemistry·M Craig Barber
Oct 30, 2004·Environmental Toxicology and Chemistry·Barry C KellyMichael S McLachlan

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Citations

Dec 2, 2010·SAR and QSAR in Environmental Research·J C Dearden, M Hewitt
Jun 28, 2011·The Science of the Total Environment·Erland BjörklundBent Halling-Sørensen
Apr 5, 2011·The Science of the Total Environment·Erland BjörklundBent Halling-Sørensen
May 25, 2013·Environmental Toxicology and Chemistry·Dave T F Kuo, Dominic M Di Toro
May 10, 2020·International Journal of Environmental Research and Public Health·Xixi LiBing Chen
May 31, 2018·Environmental Science and Pollution Research International·Ghazala RiazYusra Mahfooz

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