Quantum chemistry parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxy-lates were computed at the 6-31G* level in fully optimal manner using B3LYP method of density functional theory (DFT). With GQSARF2.0...Quantum chemistry parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxy-lates were computed at the 6-31G* level in fully optimal manner using B3LYP method of density functional theory (DFT). With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient (lgKow) were developed using the structural and thermodynamic parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient (R^2) was 0.9452 and the cross-validation squared correlation coefficient (Rcv^2) 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor (VIF) and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.展开更多
Octanol/water partition coefficients,adsorption coefficients for soils and sediments and acute toxicities to Daphnia magna of 28 alkyl (1-phenylsulfonyl) cycloalkane-carboxylates were measured. These properties were c...Octanol/water partition coefficients,adsorption coefficients for soils and sediments and acute toxicities to Daphnia magna of 28 alkyl (1-phenylsulfonyl) cycloalkane-carboxylates were measured. These properties were correlated by linear solvation energy relationship (LSER) and chromatographic retention data determined by reverse-phase high performance liquid chromatography (RP-HPLC). The accuracy and range of applicability of these two quantitative structure-activity relationship (QSAR) methods were compared in this paper.展开更多
基金Supported by the Key Program of National Natural Science Foundation of China (No. 20737001)the National Science Foundation for Post-doctoral Scientists of China (No. 2003033486)
文摘Quantum chemistry parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxy-lates were computed at the 6-31G* level in fully optimal manner using B3LYP method of density functional theory (DFT). With GQSARF2.0 program, the correlation equations that can predict n-octanol/water partition coefficient (lgKow) were developed using the structural and thermodynamic parameters of 28 alkyl(1-phenylsulfonyl) cycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient (R^2) was 0.9452 and the cross-validation squared correlation coefficient (Rcv^2) 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rov^2 =0.9388. The models were validated by variance inflation factor (VIF) and t-test. Cross-validation indicates that the correlation and predicting ability of the model based on both DFT method and MEDV are more advantageous than those obtained from semi-empirical AM1 method.
文摘Octanol/water partition coefficients,adsorption coefficients for soils and sediments and acute toxicities to Daphnia magna of 28 alkyl (1-phenylsulfonyl) cycloalkane-carboxylates were measured. These properties were correlated by linear solvation energy relationship (LSER) and chromatographic retention data determined by reverse-phase high performance liquid chromatography (RP-HPLC). The accuracy and range of applicability of these two quantitative structure-activity relationship (QSAR) methods were compared in this paper.