A new approach on estimation of solubility and n-octanol/water partition coefficient for organohalogen compounds.
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.
Gao
Shuo
S
School of Chemistry and Chemical Engineering, Central South University, Changsha, 410083, P. R. of China.
Cao
Chenzhong
C
School of Chemistry and Chemical Engineering, Hunan University of Science and Technology, Xiangtan, 411201, P. R. of China.