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- W2040622092 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 (logK(ow)), aqueous solubility (-logS(w)), aqueous activity coefficient (-logY(w)), Total molecular surface area, Henry's law constant (logH). The results show that this new quantitative structure-activity relationship approach presents highly predictive models for important physico-chemical properties of PCBs." @default.
- W2040622092 created "2016-06-24" @default.
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- W2040622092 date "2003-05-01" @default.
- W2040622092 modified "2023-10-17" @default.
- W2040622092 title "Molecular hologram derived quantitative structure–property relationships to predict physico-chemical properties of polychlorinated biphenyls" @default.
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- W2040622092 doi "https://doi.org/10.1016/s0045-6535(02)00839-1" @default.
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