CoMFA of the acute toxicity of phenylsulfonyl carboxylates to Vibrio fischeri.
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 logEC50 (15min-EC50 in micromol l(-1)) 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.
Liu
X
X
State Key Laboratory of Environmental Simulation and Pollution Control, Institute of Environmental Sciences, Beijing Normal University, 19 Xinjiekouwai Street, Beijing 100875, People's Republic of China. lxh065@yahoo.com
Yang
Z
Z
Wang
L
L
D002264:Carboxylic Acids / Q000633:toxicity*; D005544:Forecasting; D007928:Lethal Dose 50; D008956:Models, Chemical; D010636:Phenols; D055672:Static Electricity; D013329:Structure-Activity Relationship; D013450:Sulfones / Q000633:toxicity*; D014733:Vibrio; D014874:Water Pollutants, Chemical / Q000633:toxicity*
D002264:Carboxylic Acids; D010636:Phenols; D013450:Sulfones; D014874:Water Pollutants, Chemical