Predicting Chromatographic Retention Time of C10-Chlorinated Paraffins in Gas Chromatography-Mass Spectrometry Using Quantitative Structure Retention Relationship  

作　　者：XIA Zhenzhen CAI Wensheng SHAO Xueguang 

机构地区：[1]Collaborative Innovation Center of Chemical Science and Engineering(Tianjin), State Key Laboratory of Medicinal Chemical Biology, Research Center for Analytical Sciences, College of Chemistry, Nankai University, Tianjin 300071, P. R. China

出　　处：《Chemical Research in Chinese Universities》2015年第2期192-197,共6页高等学校化学研究（英文版）

基　　金：Supported by the National Natural Science Foundation of China（No.21175074）.

摘　　要：Chlorinated paraffins（CPs） are potential persistent organic pollutants（POPs）, which threat the safety of environment and organisms. However, the analysis of CPs is a difficult task due to their complex composition containing thousands of congeners. In the present work, quantitative structure retention relationship（QSRR） of CPs was studied. A total of 470 molecular descriptors were generated, for describing the structures of 28 CPs and 12 descriptors relevant to retention time of the CPs were selected by stepwise regression. Then, QSRR models between retention time on the one hand and the selected descriptors on the other hand were established by multiple linear regres- sion（MLR）, partial least squares（PLS） and least square support vector regression（LS-SVR）. The result shows that PLS model is better than MLR and LS-SVR, obtaining a squared correlation coefficient（r2） of 0.9996 and a root mean squared error（RMSE） of 0.015. The PLS model was then used to predict the retention time of 49 C10-CPs. Three of them were investigated by gas chromatography coupled with mass spectrometry（GC-MS）. A well-defined correlation was found between the measured retention time and the predicted value.Chlorinated paraffins（CPs） are potential persistent organic pollutants（POPs）, which threat the safety of environment and organisms. However, the analysis of CPs is a difficult task due to their complex composition containing thousands of congeners. In the present work, quantitative structure retention relationship（QSRR） of CPs was studied. A total of 470 molecular descriptors were generated, for describing the structures of 28 CPs and 12 descriptors relevant to retention time of the CPs were selected by stepwise regression. Then, QSRR models between retention time on the one hand and the selected descriptors on the other hand were established by multiple linear regres- sion（MLR）, partial least squares（PLS） and least square support vector regression（LS-SVR）. The result shows that PLS model is better than MLR and LS-SVR, obtaining a squared correlation coefficient（r2） of 0.9996 and a root mean squared error（RMSE） of 0.015. The PLS model was then used to predict the retention time of 49 C10-CPs. Three of them were investigated by gas chromatography coupled with mass spectrometry（GC-MS）. A well-defined correlation was found between the measured retention time and the predicted value.

关 键 词：Chlorinated paraffin Multivariate calibration Retention time Quantitative structure retention relationship 

分 类 号：O657.71[理学—分析化学] X132[理学—化学]