COMFA of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri |
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| Authors: | X. Liu Z. Yang L. Wang |
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| Affiliation: | 1. State Key Laboratory of Environmental Simulation and Pollution Control , Institute of Environmental Sciences, Beijing Normal University , 19 Xinjiekouwai Street, 100875, Beijing, People's Republic of China lxh065@yahoo.com;3. State Key Laboratory of Environmental Simulation and Pollution Control , Institute of Environmental Sciences, Beijing Normal University , 19 Xinjiekouwai Street, 100875, Beijing, People's Republic of China;4. Department of Environmental Science , School of the Environment, Nanjing University , 22 Hankou Road, 210093, Nanjing, People's Republic of China |
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| Abstract: | From the Comparative Molecular Field Analysis (CoMFA) method, the paper describes a three-dimentional quantitative structure–activity relationship (3D-QSAR) model for the acute toxicity log EC50 (15min-EC50 in μmoll-l) of 56 phenylsulfonyl carboxylates on Vibrio fischeri. The achievement of a high leave-one-out (LOO) cross-validated correlation coefficient q2 of 0.790 with four optimum components indicates the significance of the correlation of the steric and electrostatic fields with the biological activities. The key features in the CoMFA contour maps are critical to trace the important properties and gain insight into the toxic mechanism of the tested phenylsulfonyl carboxylates. |
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| Keywords: | CoMFA 3D-QSAR Phenylsulfonyl carboxylate |
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