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Int. J. Mol. Sci. 2008, 9(6), 962-977; doi:10.3390/ijms9060962

A New Approach on Estimation of Solubility and n-Octanol/ Water Partition Coefficient for Organohalogen Compounds

1
School of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P. R. of China
2
School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, 411201, P. R. of China
*
Author to whom correspondence should be addressed.
Received: 7 April 2008 / Revised: 19 May 2008 / Accepted: 19 May 2008 / Published: 2 June 2008
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract

The aqueous solubility (logW) and n-octanol/water partition coefficient (logPOW) are important properties for pharmacology, toxicology and medicinal chemistry. Based on an understanding of the dissolution process, the frontier orbital interaction model was suggested in the present paper to describe the solvent-solute interactions of organohalogen compounds and a general three-parameter model was proposed to predict the aqueous solubility and n-octanol/water partition coefficient for the organohalogen compounds containing nonhydrogen-binding interactions. The model has satisfactory prediction accuracy. Furthermore, every item in the model has a very explicit meaning, which should be helpful to understand the structure-solubility relationship and may be provide a new view on estimation of solubility.
Keywords: n-Octanol/water partition coefficient; aqueous solubility; organohalogen compounds; quantitative structure-property relationship; HOMO-LUMO interaction. n-Octanol/water partition coefficient; aqueous solubility; organohalogen compounds; quantitative structure-property relationship; HOMO-LUMO interaction.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Gao, S.; Cao, C. A New Approach on Estimation of Solubility and n-Octanol/ Water Partition Coefficient for Organohalogen Compounds. Int. J. Mol. Sci. 2008, 9, 962-977.

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