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 = b0 +b1 (no. o-Br) + b2(no. m-Br) +b3 (no. p-Br) +b4(mu) +b5 (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 andp-Br, respectively), the semi-empirically calculated dipole moment (mu), and the natural logarithm of molecular weight (MW). A high level of predictability (R2 = 0.9972) was obtained for the model.

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