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Physicochemical properties/descriptors governing the solubility and partitioning of chemicals in water-solvent-gas systems. Vapor pressure and concentration of chemicals above saturated aqueous solutions



Physicochemical properties/descriptors governing the solubility and partitioning of chemicals in water-solvent-gas systems. Vapor pressure and concentration of chemicals above saturated aqueous solutions



QSAR and Combinatorial Science 26(10): 1060-1064



Vapor Pressure (VP) and concentration of chemicals above saturated aqueous solutions (C-air,), interconnected by Henry's law, are important properties with significant effects on the transport and partitioning of chemicals among environmental compartments. Therefore, it is desirable to be able to calculate them from the chemical structure. Published data of 460 diverse chemicals (29 gases at 298 K, 368 liquids, 63 solids) on VP, solubility in water (S-w), partitioning of chemicals in the system water-air (gas) (L-wg) were used to construct QSPRs for VP and C-air, on the basis of HYBOT physicochernical descriptors. The correlations of log VP and 109 C-air, in the framework of the usual regression model provided unsatisfactory results but helped to recognize the main factors influencing the investigated properties: the volume-related term expressed by the molecular polarizability a, H-bond acceptor factor (Sigma C.), and H-bond donor factor (Sigma C-d). They all, not unexpectedly, contribute negatively to log VP and log C,(air),. An alternative approach based on combination of the similarity concept and a regression model with the same physicochernical descriptors essentially improved statistics. Using nearest neighbors (structurally related compounds with high Tanimoto similarity coefficient) and simultaneously aiming at small differences in a, W., and Sigma C-d as compared with corresponding data of compounds-of-interest the results of prediction of VP and C air were excellent with standard deviations close to the error of experimental determination for liquid and solid chemicals.

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Accession: 016657963

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DOI: 10.1002/qsar.200730032



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