Abstract：
:The aqueous solubility (logW) and n-octanol/water partition coefficient (logP(OW)) 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.
journal_name
Int J Mol Scijournal_title
International journal of molecular sciencesauthors
Gao S,Cao Cdoi
10.3390/ijms9060962subject
Has Abstractpub_date
2008-06-01 00:00:00pages
962-77issue
6issn
1422-0067journal_volume
9pub_type
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