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Citation: Zhao Wen-Na, Zou Jian-Wei, Shang Zhi-Cai, Guo Ming, Yu Qing-Sen. A QSPR Study on n-Octanol/Water Partition Coefficient of Disubstituted Benzenes:Application of Theoretical Descriptors Derived from Electrostatic Potentials[J]. Acta Physico-Chimica Sinica, ;2002, 18(07): 600-603. doi: 10.3866/PKU.WHXB20020706 shu

A QSPR Study on n-Octanol/Water Partition Coefficient of Disubstituted Benzenes:Application of Theoretical Descriptors Derived from Electrostatic Potentials

1.
Department of Chemistry,Zhejiang University,Hangzhou　310027

Received Date: 22 November 2001
Available Online: 15 July 2002

Geometrical optimization and electrostatic potential calculations have been performed at HF/6-31G level for 92 disubstituted benzene molecules. Linear correlation between the n-octanol /water partition coefficient and the theoretical descriptors of molecular structure has been established by multiple regression method. It appears that Σ,Vmin,Vs,max,V,APS and μ/V could be well used to express the quantitative structure － hydrophilic relationships of the 92 molecules. A test set containing 111 molecules was used to investigate the predictive ability of the QSPR. The result is satisfing.
- Partition coefficient;QSPR(quantitative structure-property relationship);Molecular electrostatic potential;Ab initio
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