### A simple 2D-QSPR model for the prediction of Setschenow constants of organic compounds

#### Abstract

A quantitative structure-property relationship (QSPR) analysis of the Setschenow constants (*K*_{salt}) of organic compounds in a sodium chloride solution was carried out using only two-dimensional (2D) descriptors as input parameters. The whole set of 101 compounds was split into a training set of 71 compounds and a validation set of 30 compounds by means of the Kennard and Stones algorithm. A general four-parameter equation, with correlation coefficient (*R*) of 0.887 and standard error of estimation (*s*) of 0.031, was obtained by stepwise multilinear regression analysis (MLRA) on the training set. The reliability and robustness of the present model was verified with leave-one-out cross-validation, randomization tests, and the external validation set. All of the descriptors contained in this model are calculated directly from the molecular 2D structures; thus, this model can be used to easily predict the *K*_{salt }of other compounds not involved in the present dataset.

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DOI: http://dx.doi.org/10.20450/mjcce.2016.848

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