New Modes for the Prediction of Gas Chromatographic Relative Retention Times of Polybrominated Diphenyl Ethers  

作　　者：易忠胜 李连臣 张爱茜 王连生 

机构地区：[1]State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University Nanjing, Jiangsu 210093, China [2]College of Chemistry and Bioengineering, Guilin University of Technology, Guilin, Guangxi 541004, China [3]State Key Laboratory of Environmental Chemistry and Ecotoxicology, Research Center for Eco-environmental Sciences, Chinese Academy of Sciences, P.O. Box 2871, Beijing 100085, China

出　　处：《Chinese Journal of Chemistry》2011年第11期2495-2504,共10页中国化学（英文版）

基　　金：Project supported by the Guangxi Natural Science Foundation （No. 2011GXNSFA018061）, the Scientific Research Fund of Guangxi Education Department （No. 200708LX265）, the National Nature Foundation Committee of China （No. 21167006）, and 863 Advanced Research Project （No. 2007AA06Z416）.

摘　　要：A series of quantitative structure-retention relationship models were developed to predict gas chromatographic relative retention times （GC-RRTs） for 209 polybrominated diphenyl ether （PBDE） congeners on 10 stationary phases. A genetic algorithm with twofold leave-multiple-out cross validation （LMOCV） was used to select optimal subsets from large-size molecular descriptors. Overall multiple-linear regression fitting correlation coefficients （R2） are greater than 0.988, except for the CP-Sil 19 colunm, in which Q^uocv （correlation coefficient of LMOCV）, Q^oocv （correlation coefficient of leave-one-out cross validation, LOOCV）, and Rp2re （correlation coefficients of prediction set） are larger than 0.98. The excellent statistical parameters reveal that the models are robust and have high internal and external predictive capability. According to the descriptors for constructing the models, the GC-RRTs in various stationary phases are highly dependent on distances among atoms, branches of molecules, and molecular properties. PBDE congeners with 1, 9, and 10 bromines are major outliers based on the results of the application domain.A series of quantitative structure-retention relationship models were developed to predict gas chromatographic relative retention times （GC-RRTs） for 209 polybrominated diphenyl ether （PBDE） congeners on 10 stationary phases. A genetic algorithm with twofold leave-multiple-out cross validation （LMOCV） was used to select optimal subsets from large-size molecular descriptors. Overall multiple-linear regression fitting correlation coefficients （R2） are greater than 0.988, except for the CP-Sil 19 colunm, in which Q^uocv （correlation coefficient of LMOCV）, Q^oocv （correlation coefficient of leave-one-out cross validation, LOOCV）, and Rp2re （correlation coefficients of prediction set） are larger than 0.98. The excellent statistical parameters reveal that the models are robust and have high internal and external predictive capability. According to the descriptors for constructing the models, the GC-RRTs in various stationary phases are highly dependent on distances among atoms, branches of molecules, and molecular properties. PBDE congeners with 1, 9, and 10 bromines are major outliers based on the results of the application domain.

关 键 词：gas chromatography relative retention times polybrominated diphenyl ethers leave-multiple-out cross validation quantitative structure-retention relationships genetic algorithm 

分 类 号：O657.71[理学—分析化学] TQ314.248[理学—化学]