Correlation and prediction of solute transfer to chloroalkanes from both water and the gas phase

Abstract

Data have been compiled from the published literature on the partition coefficients of solutes and vapors into chloroform, carbon tetrachloride, dichloromethane and 1-chlorobutane from both water and from the gas phase. The logarithms of the water-to-chloroalkane (log P) and gas-tochloroalkane partition coefficients (log K) are correlated with the Abraham solvation parameter model. The derived correlations describe the observed log P and log K values within standard deviations of about 0.13 to 0.20 log units. For chloroform and carbon tetrachloride, the derived correlations were validated using training set and test set analyses.

The Use of Solvation Models in Gas Chromatography

“…Abraham et al [41,42] reported mathematical correlations based on the general Abraham solvation parameter model for the gas-to-solvent, KL, and water-tosolvent, P, partition coefficients. Recently, [43][44][45][46] …”

“…The experimental data used to calculate Abraham's model ion-specific equation coefficients were taken from the collection of [43][44][45][46] and were updated with recent data. A total of 1450 gas-liquid partition coefficients and 1410 water-to-liquid partition coefficients were used for the calculation.…”

Interactions between Organic Compounds and Ionic Liquids. Selectivity and Capacity Characteristics of Ionic Liquids

“…Recently, (Sprunger et al, 2007;Sprunger et al, 2008;Sprunger et al, 2009a;Sprunger et al, 2009b) modified the Abraham solvation parameter model:…”

“…The experimental data used to calculate Abraham's model ion-specific equation coefficients were taken from the collection of (Sprunger et al, 2007;Sprunger et al, 2008;Sprunger et al, 2009a;Sprunger et al, 2009b) and were updated with recent data (Revelli et al, 2010a). A total of 1450 gas-liquid partition coefficients and 1410 water-to-liquid partition coefficients were used for the calculation.…”

Mathematical correlations for describing solute transfer into functionalized alkane solvents containing hydroxyl, ether, ester or ketone solvents

“…Previous studies have documented that the basic model provides reasonably accurate mathematical descriptions for the transfer of organic solutes into both conventional organic solvents [1][2][3][4][5][6][7][8][9][10][11] and ionic liquid solvents [12,13] from water and from the gas phase, for the partitioning of drug molecules between blood and select body organs [14][15][16][17][18], and for estimating nasal pungency thresholds [19,20] and Draize scores and eye irritation thresholds [19,21] of compounds. Each of the predicted properties involves either direct or indirect solute partitioning processes.…”