PMID: 16524106Mar 10, 2006Paper

Prediction of chromatographic relative retention time of polychlorinated biphenyls from the molecular electronegativity distance vector

Journal of Separation Science
Shu-Shen LiuLian-Sheng Wang

Abstract

Using the molecular electronegativity distance vector (MEDV) descriptors derived directly from the molecular topological structures, the gas chromatographic relative retention times (RRTs) of 209 polychlorinated biphenyls (PCBs) on the SE-54 stationary phase were predicted. A five-variable regression equation with the correlation coefficient of 0.9964 and the root mean square errors of 0.0152 was developed. The descriptors included in the equation represent degree of chlorination (nCl), nonortho index (Ino), and interactions between three pairs of atom types, i.e., atom groups -C= and -C=, -C= and >C=, -C= and -Cl. It has been proved that the retention times of all 209 PCB congeners can be accurately predicted as long as there are more than 50 calibration compounds. In the same way, the MEDV descriptors are also used to develop the five- or six-variable models of RRTs of PCBs on other 18 stationary phases and the correlation coefficients in both modeling stage and LOO cross-validation step are not lower than 0.99 except two models.

References

Aug 1, 1990·Pharmaceutical Research·L B Kier, L H Hall
Mar 30, 2001·Journal of Chemical Information and Computer Sciences·S S LiuS X Cai
Feb 23, 2002·Journal of Molecular Graphics & Modelling·Alexander Golbraikh, Alexander Tropsha
Jun 28, 2002·Journal of Chemical Information and Computer Sciences·Shu-Shen LiuLian-Sheng Wang
May 28, 2003·Journal of Chemical Information and Computer Sciences·Shu-Shen LiuLian-Sheng Wang
Jan 1, 1988·Environmental Pollution·S Tanabe
Jun 1, 1984·Environmental Science & Technology·M D MullinsL M Safe

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Citations

Jul 20, 2010·Journal of Molecular Graphics & Modelling·Yong-Hong ZhangShu-Shen Liu
Jul 15, 2015·Briefings in Bioinformatics·Ahmed MohamedHiroshi Mamitsuka
Oct 26, 2010·Analytical and Bioanalytical Chemistry·Angelo Antonio D'ArchivioFabrizio Ruggieri

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