QUANTITATIVE STRUCTURE RETENTION RELATIONSHIP APPROACH TO PREDICTION OF LINEAR SOLVATION ENERGY RELATIONSHIP COEFFICIENTS .1. H-BOND ACCEPTOR CAPABILITY OF GAS-CHROMATOGRAPHY STATIONARY PHASES IN MCREYNOLDS DATA SET

Linear solvation energy relationships (LSER) have been used successfully in the characterization of GC stationary phases. The various terms in the LSER are related to the ability of the stationary phase to engage in different types of intermolecular interactions. Using the 77 phase McReynolds set, structural features of the stationary phases have been correlated with the a value in an LSER, which reflects the H-bond acceptor capabilities of the stationary phase. Structural descriptors consisted of the fraction of each phase that was represented by a given functional group. For the coatings in this data set, only five descriptors were identified as contributing to the observed acceptor behavior: siloxane, ester, ether, hydroxyl and methylene (CH2). These terms were included in the equation a = c1(siloxane) + c2(ester) + c3(ether) + c4(OH) + c5(CH2), where the coefficients (c(i)) were determined by multiple linear regression analysis. The R2 for the above equation was 0.990. The values of the first four coefficients are a direct indication of the ability of these functional groups to act as H-bond acceptors, while the fifth term is believed to contribute via inductive effects.