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

doi:10.1016/j.chemosphere.2014.10.031

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

Pharmacology and Toxicology

Research output: Contribution to journal › Article › peer-review

17 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 language	English (US)
Pages (from-to)	1441-1446
Number of pages	6
Journal	Chemosphere
Volume	119
DOIs	https://doi.org/10.1016/j.chemosphere.2014.10.031
State	Published - Jan 1 2015

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
General Chemistry
Pollution
Health, Toxicology and Mutagenesis

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10.1016/j.chemosphere.2014.10.031

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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.",

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AU - Lian, Bo

AU - Yalkowsky, Samuel H.

PY - 2015/1/1

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KW - Octanol-water partition coefficient

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KW - Polychlorodiphenyl ethers (PCDEs)

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

Abstract

Keywords

ASJC Scopus subject areas

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