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

Abstract

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(μ)+b 5( ln MW ) 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-bromine substituents (no. o-Br, m-Br and p-Br, respectively), the semi-empirically calculated dipole moment ( μ), and the natural logarithm of molecular weight (MW). A high level of predictability ( R 2=0.9972) was obtained for the model.