Gas Chromatographic Quantitative Structure - Retention Relationship

A novel approach to the study of quantitative relationships between chromatographic parameters and the chemical structure is introduced. It is based on the complex model formed between the solutes and the stationary. The main advantage of the present approach is that the contributions of the intermolecular interaction to the chromatographic parameters studied can be obtained explicitly. By using this approach , the quantitative structure-retention relationships of the series of alcohol, primary amine, second amine, sulfur alcohol and ester compounds are studied. The highly correlated models between the supramolecular connectivity indices and the retention values are obtained and the correlation coefficients are larger than 0.98. The influences of the supramolecular structure model and the delta values of the hydrogen as well as the size of the molecular fraction of the polyethylene glycol are also discussed. The method gives a new way on the study of quantitative structure-retention relationships and the study might be helpful for the drug design. Quantitative structure-retention relationships of cyclic alcohol and ester have been studied. The results show that the gas chromatographic retention values on the polar column Carbowax20M and EGSSX are highly correlated with quantum chemical parameters, the volume descriptor V and the molecular connectivity index 1χ. The correlation coefficients are 0.9312 (Carbowax20M column) and 0.9482 (EGSSX column), respectively, while in the literature, the correlation coefficients were 0.5866 and 0.6227. The study will offer the academic basis for the chromatographic separation of the different chemical families on the polar column.