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Quantitative structure retention relationship studies for predicting relative retention times of chlorinated phenols
Shi-Yin Li1, Cheng Sun, Yu Wang
1State Key Laboratory of Pollution Control and Resources Reuse, School of the Environment, Nanjing University, Nanjing 210093, China.
Abstract:
A new method of quantitative structure-retention relationship (QSRR) studies was reported for predicting gas chromatography (GC) relative retention times (RRTs) of chlorinated phenols (CPs) using a DB-5 column. Chemical descriptors were calculated from the molecular structure of CPs and related to their gas chromatographic RRTs by using multiple linear regression analysis. The proposed model had a multiple square correlation coefficient R2 = 0.970, standard error SE = 0.0472, and significant level P = 0.0000. The QSRR model also reveals that the gas chromatographic relative retention times of CPs are associated with physicochemical property interactions with the stationary phase, and influenced by the number of chlorine and oxygen in the CP mOlecules.