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Determination of Solubilities and n-Octanol/Water Partition Coefficients and QSPR Study for Substituted Phenols

  • Y. J. Xie
  • H. Liu
  • H. X. Liu
  • Z. C. Zhai
  • Z. Y. Wang
Article

Abstract

A shake-flask method was employed to determine the water solubility (−lgS w) and n-octanol/water partition coefficient (lgK ow) of 20 substituted phenols at 298.15 K. And optimized calculation was carried out at B3LYP/6-311G** level with DFT method. Afterwards the obtained parameters were taken as theoretical descriptors to establish the QSPR models for predicting −lgS w and lgK ow, in which the conventional correlation coefficients (R 2) are 0.9800 and 0.9941, respectively. The two models were further validated by variance inflation factors (VIF) and t-test. Upon comparison, the stability and predictive power are more advantageous than those based on AM1 molecular orbital method and molecular connectivity method.

Keywords

Water solubility (−lgSwn-Octanol/water partition coefficient (lgKowQuantitative structure–property relationships (QSPR) Substituted phenol 

Notes

Acknowledgements

We are grateful to the financially supports from the National Natural Science Foundation of China (20737001, 20477018).

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Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  • Y. J. Xie
    • 1
  • H. Liu
    • 2
  • H. X. Liu
    • 1
  • Z. C. Zhai
    • 1
  • Z. Y. Wang
    • 1
  1. 1.School of Biological and Chemical EngineeringJiaxing UniversityZhejiangPeople’s Republic of China
  2. 2.Department of Material and Chemical EngineeringGuilin Institute of TechnologyGuangxiPeople’s Republic of China

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