Predicting gas chromatographic retention times for the 209 polybrominated diphenyl ether congeners

A gas chromatographic relative retention time (GC-RRT) model was developed to predict retention times of the 209 individual polybrominated diphenyl ether (PBDE) congeners. Using the available 46 PBDE standards with mono- to deca-bromination, a multiple linear regression equation of the form RRT = b(0) +b(1) (no. o-Br) + b(2) (no. m-Br) + b(3) (no. p-Br) + b(4) (mu) + b(5) (lnMW) was used to predict the RRTs of the remaining 163 PBDE congeners. Molecular descriptors in the model included the number of ortho-, meta-, and para-bromme substituents (no. o-Br, m-Br and p-Br, respectively), the semi-empirically calculated dipole moment (mu), and the natural logarithm of molecular weight (MW). A high level of predictability (R 2 = 0.9972) was obtained for the model. (C) 2003 Elsevier B.V. All rights reserved.