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Prediction of infinite dilution activity coefficients of chlorinated organic compounds in aqueous solution from quantum‐chemical descriptors
Author(s) -
Delgado Eduardo J.,
Alderete Joel B.
Publication year - 2001
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.1136
Subject(s) - dilution , quantitative structure–activity relationship , chemistry , aqueous solution , activity coefficient , logarithm , thermodynamics , molecule , intermolecular force , computational chemistry , quantum chemical , mathematics , organic chemistry , stereochemistry , mathematical analysis , physics
A quantitative structure–property relationship (QSPR) model is developed to correlate the natural logarithm of infinite dilution activity coefficients, ln (γ ∞ ), of 45 chlorinated organic compounds in aqueous solution from quantum‐chemical descriptors. The best correlation equation contains five theoretical molecular descriptors. All descriptors were obtained from the chemical structure of the compounds and have definite physical meaning corresponding to different intermolecular interactions. The model predicts ln (γ ∞ ) with a correlation coefficients of 0.949 and a standard error of 0.442 ln units. The obtained QSPR equation may be applied to the prediction of γ ∞ of other chlorinated organic compounds not present in the data set used for the development of the present model. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1851–1856, 2001