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1 Polish Journal of Chemistry

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Application of Molecular Descriptors to the Prediction of Retention in Organic Solvent Nanofiltration

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Koter S. , Gilewicz-Łukasik B. , Nowaczyk A. , Nowaczyk J.

tom Vol. 83, nr 12

2137-2152

An attempt to apply the molecular descriptors for the characterization of retention of solutes in organic solvent nanofiltration has been performed. The descriptors were calculated using the program Dragon. The geometry of each solute molecule has been optimized using GaussianŽ. Two linear equations relating the retention coefficient, R, with one or two descriptors have been tested using two sets of solutes. The first one (“soft” set) consisted of saturated and aromatic hydrocarbons (data of White, J. Membr.Sci., 205, 191 (2002)), the second one (“hard” set) contained the substituted aromatic hydro carbons with heteroatoms (data of Geens et al., J. Membr. Sci., 281, 139 (2006)). It has been found that the “soft” set of compounds is described reasonably well by both equations. The best descriptors belong to GET AWAY descriptors and Burdeneigen values. Regarding the “hard” set of compounds only the 2-descriptors equation yields a satisfactory fitting of R. Here the 3D-MoRSE descriptors are the best for 7 of 14 membrane-solvent systems.