Estimating the physicochemical properties of polyhalogenated aromatic and aliphatic compounds using UPPER: Part 2. Aqueous solubility, octanol solubility and octanol-water partition coefficient

Brittany Admire, Bo Lian, Samuel H. Yalkowsky

Research output: Contribution to journalArticle

10 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)1441-1446
Number of pages6
JournalChemosphere
Volume119
DOIs
StatePublished - Jan 1 2015

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Keywords

  • Aqueous solubility
  • Octanol solubility
  • Octanol-water partition coefficient
  • Persistent organic pollutants
  • Polychlorinated biphenyls (PCBs)
  • Polychlorodiphenyl ethers (PCDEs)

ASJC Scopus subject areas

  • Environmental Engineering
  • Environmental Chemistry
  • Chemistry(all)
  • Pollution
  • Health, Toxicology and Mutagenesis

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