Prediction of gas chromatographic separation for PBDE congeners from molecular descriptors
Öberg, T.
ESS Bulletin 2, 74-90 (2004)

Abstract
Polybrominated diphenyl ethers (PBDE) have been identified as environmental contaminants with a widespread distribution. The separation properties of PBDEs in high-resolution gas chromatography (HRGC) are important both for environmental analysis and for determining physical properties such as the vapour pressures. This study reports a quantitative structure-property relationship (QSPR), established between relative retention times on capillary HRGC and two constitutional structure descriptors that can perform equally well as more elaborate approaches. The simplified approach is recommended for explanatory models, while a more in-depth multivariate characterisation is suggested to assure similarity in applying prediction models.

Hela texten som en PDF-fil, 474 kb