title: Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: part 2. Aqueous solubility, octanol solubility and octanol-water partition coefficient.
abstract: The UPPER (Unified Physicochemical Property Estimation Relationships) model uses additive and non-additive parameters to estimate 20 biologically relevant properties of organic compounds. The model has been validated by Lian and Yalkowsky (2014) on a data set of 700 hydrocarbons. Recently, Admire et al. (2014) expanded the model to predict the boiling and melting points of 1288 polyhalogenated benzenes, biphenyls, dibenzo-p-dioxins, diphenyl ethers, anisoles and alkanes. In this work, 19 new group descriptors are determined and used to predict the aqueous solubilities, octanol solubilities and the octanol-water coefficients.
authors.affiliation: College of Pharmacy, University of Arizona, 1703 E. Mabel St., Tucson, AZ 85721, USA. Electronic address: admire@pharmacy.arizona.edu.
authors.forename: Brittany
authors.initials: B
authors.lastname: Admire
authors.affiliation: College of Pharmacy, University of Arizona, 1703 E. Mabel St., Tucson, AZ 85721, USA.
authors.forename: Bo
authors.initials: B
authors.lastname: Lian
authors.affiliation: College of Pharmacy, University of Arizona, 1703 E. Mabel St., Tucson, AZ 85721, USA.
authors.forename: Samuel H
authors.initials: SH
authors.lastname: Yalkowsky
mesh_terms: D005227:Fatty Acids / Q000737:chemistry*; D006841:Hydrocarbons, Aromatic / Q000737:chemistry*; D006846:Hydrocarbons, Halogenated / Q000737:chemistry*; D008956:Models, Chemical; D000442:Octanols / Q000032:analysis* / Q000737:chemistry; D012984:Software; D012995:Solubility; D014867:Water / Q000737:chemistry
chemical_list: D005227:Fatty Acids; D006841:Hydrocarbons, Aromatic; D006846:Hydrocarbons, Halogenated; D000442:Octanols; D014867:Water
keywords: Aqueous solubility; Octanol solubility; Octanol–water partition coefficient; Persistent organic pollutants; Polychlorinated biphenyls (PCBs); Polychlorodiphenyl ethers (PCDEs)