title: Molecular hologram derived quantitative structure-property relationships to predict physico-chemical properties of polychlorinated biphenyls.
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.
authors.affiliation: State Key Laboratory of Pollution Control and Resources Reuse, The School of Environment, Nanjing University, Nanjing 210093, PR China. wangxdcn@yahoo.com
authors.forename: Xiaodong
authors.initials: X
authors.lastname: Wang
authors.forename: Songlin
authors.initials: S
authors.lastname: Tang
authors.forename: Shushen
authors.initials: S
authors.lastname: Liu
authors.forename: Shihai
authors.initials: S
authors.lastname: Cui
authors.forename: Liansheng
authors.initials: L
authors.lastname: Wang
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D005544:Forecasting; D006696:Holography; D008956:Models, Chemical; D000442:Octanols / Q000737:chemistry; D011078:Polychlorinated Biphenyls / Q000737:chemistry*; D018570:Risk Assessment; D012995:Solubility; D013329:Structure-Activity Relationship; D014867:Water / Q000737:chemistry
chemical_list: D000442:Octanols; D014867:Water; D011078:Polychlorinated Biphenyls