This paper describes a generalized method to establish the values of the five solvation parameters of solutes, which reflect, together with the five solvation parameters of solvents, the intermolecular forces involved in solutions and in some biological phenomena. The tool applied for this purpose is a simplified molecular topology (SMT), which principally takes into account, for each atom of a molecule, its nature, the nature of its bonds, and in some cases the nature of its first neighbors. The learning material used to weight the molecular features generated by SMT are two sets of experimentally determined solvation parameters, established in a previous work (Laffort et al. J. Chromatogr., A 2005, 1100, 90-107).
We are presenting here an updated version of our predictive model of solvation parameters of solutes, based on a simplified molecular topology (J. Chem. Inf. Model, 2006, 46, 1723-1734). The learning experimental database of this model is presently larger than in our first version and includes more compounds with more than one functional group of the same type. This experimental database is also surer, in the sense that it only includes compounds in liquid state at room temperature, when the polarizability of a compound in solution is established via its refractive index in gas or crystalline state.
Accurate solvation parameters have been established using solely gas/liquid partition data by gas/chromatography from the Kováts group (Laffort et al. J. Chromatog. A, 2005, 1100. Because these chromatographic data have been recently updated (Kováts and Kresz, J. Chromatog. A, 2006, 1113, 206-219), the solvation parameters of the involved solutes and stationary phases have been entirely computed on again. It appears from this enquiry that the solute paramers values (127 compounds) are almost identical, whereas solvent parameters (11 stationary phases) have been slightly improved. A simple method of stationary phases classification is derived from these results, as well as a method for further determination of solute parameters.
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