Prediction of chromatographic relative retention time of polychlorinated biphenyls from the molecular electronegativity distance vector.
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.
Liu
Shu-Shen
SS
State Key Laboratory of Pollution Control and Resources Reuse, School of Environment, Nanjing University, Nanjing, P. R. China. ssliuhl@263.net
Liu
Yan
Y
Yin
Da-Qian
DQ
Wang
Xiao-Dong
XD
Wang
Lian-Sheng
LS
D002849:Chromatography, Gas / Q000379:methods* / Q000706:statistics & numerical data; D004563:Electrochemistry; D008956:Models, Chemical; D015394:Molecular Structure; D011078:Polychlorinated Biphenyls / Q000737:chemistry / Q000302:isolation & purification*; D021281:Quantitative Structure-Activity Relationship; D013997:Time Factors
D011078:Polychlorinated Biphenyls