Abstract
Polychlorinated biphenyls (PCBs) congeners with various degrees of chlorination and substitution patterns are among the most widespread and persistent man-made organic pollutants. They are toxic, lipophilic and tend to be bioaccumulated. The knowledge of the physico-chemical properties is very useful to explain the environmental behavior of PCBs and to perform an exposure assessment. In this paper, we have used a new molecular representation, the molecular hologram, to generate quantitative structure–property relationship models to predict the physico-chemical properties of biphenyl and all of its chlorinated congeners. The investigated properties include 1-octanol/water partition coefficient (log K ow), aqueous solubility (−log S w), aqueous activity coefficient (−log Y w), Total molecular surface area, Henry’s law constant (log H). The results show that this new quantitative structure–activity relationship approach presents highly predictive models for important physico-chemical properties of PCBs.
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