Abstract

A quantitative structure-property relationship (QSPR) model is developed to correlate the natural logarithm of infinite dilution activity coefficients, In(??), 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 In(??) 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 ?? of other chlorinated organic compounds not present in the data set used for the development of the present model.