Quantitative structure–retention relationship studies for predicting the gas chromatography retention indices of polycyclic aromatic hydrocarbons: Quasi-length of carbon chain and pseudo-conjugated system surface

Abstract

A new method of quantitative structure–retention relationship studies is reported for predicting capillary gas chromatography (GC) retention indices of polycyclic aromatic hydrocarbons (PAHs) by using two physicochemical parameters: pseudo-conjugated π-system surface ( S π) and quasi-length of carbon chain ( N′), which represent the effect of the molecular π electronic conjugated surface and the molecular polarizability effect of PAHs on their corresponding gas chromatographic retention indices, respectively. Regression analysis is performed with regression coefficient being 0.9968 by using the above two parameters for capillary GC indices of 100 PAHs on SE-52 capillary columns. The results demonstrates a good linear relationship between the gas chromatographic retention index of PAHs and both their parameters N′ and S π. The method developed is successfully used for estimating and predicting the capillary GC retention index of PAHs.