QSPR of n-Octanol/water Partition Coefficient (1gKow) for Alkyl(1-phenylsulfonyl) Cycloalkane-carboxylates

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) ycloalkane-carboxylates with experimental data of lgKow as theoretical descriptors; the correlation coefficient (R2) was 0.9452 and the cross-validation squared correlation coefficient (Rcv2) 0.9312. Furthermore, a four-variable model from MEDV was obtained, of which R2 = 0.9497 and Rcv2 = 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.

作 者： ZHAI Zhi-Cai LIU Hong-Xia WANG Zun-Yao ZHAO Lin-Fei   作者單位： School of Biological and Chemical Engineering,Jiaxing University,Zhejiang 314001,China  刊 名： 結構化學  ISTIC SCI PKU 英文刊名： CHINESE JOURNAL OF STRUCTURAL CHEMISTRY  年，卷(期)： 2009 28(2)  分類號： O6  關鍵詞： quantitative structure-property relationship (QSPR)   aikyl(1-phenylsulfonyl)cycloalkane-carboxylate   density functional theory (DFT)   n-octanol/water partition coefficient (IgKow)   molecular electronegativity distance vector (MEDV)  

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