Abstract
We report a procedure for describing the gas chromatographic retention time of polychlorinated biphenyls (PCBs) as a function of simple mono-dimensional molecular descriptors such as the number and position of chlorine atoms on the aromatic rings. The mathematical relationships between relative retention time (RRT) of all 209 possible congeners of PCBs and the mono-dimensional molecular descriptors (MDDs) were obtained by the multivariate techniques principal component regression (PCR) and partial least squares (PLS) used as modelling tools. The good agreement found between experimental and predicted retention times of PCBs shows that a well established mathematical model relating retention time to specific mono-dimensional molecular descriptors can be a useful tool to enhance identification of these pollutants in real samples.
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