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Prediction of chromatographic relative retention time of polychlorinated biphenyls from the molecular electronegativity distance vector
Author(s) -
Liu ShuShen,
Liu Yan,
Yin DaQian,
Wang XiaoDong,
Wang LianSheng
Publication year - 2006
Publication title -
journal of separation science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.72
H-Index - 102
eISSN - 1615-9314
pISSN - 1615-9306
DOI - 10.1002/jssc.200301592
Subject(s) - electronegativity , chemistry , kovats retention index , molecular descriptor , correlation coefficient , chromatography , loo , topological index , analytical chemistry (journal) , gas chromatography , quantitative structure–activity relationship , computational chemistry , stereochemistry , organic chemistry , mathematics , statistics
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 ( n Cl ), nonortho index ( I no ), 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.