Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (07): 600-603.doi: 10.3866/PKU.WHXB20020706

• ARTICLE • Previous Articles     Next Articles

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

Zhao Wen-Na;Zou Jian-Wei;Shang Zhi-Cai;Guo Ming;Yu Qing-Sen   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027
  • Received:2001-11-22 Revised:2002-01-21 Published:2002-07-15
  • Contact: Zou Jian-Wei E-mail:jwzou@css.zju.edu.cn

Abstract: 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.

Key words: Partition coefficient, QSPR(quantitative structure-property relationship), Molecular electrostatic potential, Ab initio