Semi-Empirical Topological Method for Prediction of the Relative Retention Time of Polychlorinated Biphenyl Congeners on 18 Different HR GC Columns.

ABSTRACT: High resolution gas chromatographic relative retention time (HRGC-RRT) models were developed to predict relative retention times of the 209 individual polychlorinated biphenyls (PCBs) congeners. To estimate and predict the HRGC-RRT values of all PCBs on 18 different stationary phases, a multiple linear regression equation of the form RRT = a(o) + a(1) (no. o-Cl) + a(2) (no. m-Cl) + a(3) (no. p-Cl) + a(4) (V(M) or S(M)) was used. Molecular descriptors in the models included the number of ortho-, meta-, and para-chlorine substituents (no. o-Cl, m-Cl and p-Cl, respectively), the semi-empirically calculated molecular volume (V(M)), and the molecular surface area (S(M)). By means of the final variable selection method, four optimal semi-empirical descriptors were selected to develop a QSRR mode

SUBMITTER: Ghavami R 

PROVIDER: S-EPMC2925070 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature