Calculation of Abraham solute descriptors from McReynolds gas chromatographic retention data.

Quantitative descriptors of solubility properties are useful in the investigation of a wide variety of chemical and biological phenomena. Several solutes which may be useful in such studies are not suitable because these values have not been previously determined experimentally. Several solute descriptors used in the linear solvation energy relationship developed by Abraham and co-workers have been calculated either algebraically or by multiple linear regression analysis. Values for those descriptors which have been calculated are reported and the methods of calculation of these descriptors are also discussed. It is shown that both methods of determination of missing solute descriptor values agree statistically with each other and that the values reported for the calculated descriptors correlate well with data previously reported for similar homologs.

Revised linear solvation energy relationship coefficients for the 77-phase McReynolds data set based on an updated set of solute descriptors.

Linear solvation energy relationship (LSER) coefficients for the 77-phase McReynolds data set have been recalculated using updated solute descriptors in the revised solvation equation: [equation: see text] These revised LSER coefficients are presented and classified by cluster analysis into groupings of stationary phases which have comparable solubility properties. It was found that the groupings were similar to those proposed by Abraham using the original solvation equation and that any dissimilarities were readily explainable by the grouping methods that were applied. Comparison of the original coefficients with the revised set also shows that several stationary phases which had a statistically insignificant b1 value with the original equation now have significant b1 values when utilizing the revised solvation equation.