Relationships between aqueous solubility and octanol-water partition coefficients

D. Mackay; A. Bobra; W. Y. Shiu; S. H. Yalkowsky

doi:10.1016/0045-6535(80)90122-8

Relationships between aqueous solubility and octanol-water partition coefficients

D. Mackay, A. Bobra, W. Y. Shiu, S. H. Yalkowsky

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

220 Scopus citations

Abstract

The physical chemical equations relating solubility to octanol water partition coefficient are presented and used to develop a new correlation between these quantities which includes a melting point (fugacity ratio) correction. The correlation is satisfactory for 45 organic compounds but it is not applicable to organic acids. When applied to very high molecular weight (> 290) compounds the correlation is less satisfactory; either it is believed because the data are inaccurate or because the tendency for these compounds to partition into organic phases is less than expected. This may have profound environmental implications.

Original language	English (US)
Pages (from-to)	701-711
Number of pages	11
Journal	Chemosphere
Volume	9
Issue number	11
DOIs	https://doi.org/10.1016/0045-6535(80)90122-8
State	Published - 1980
Externally published	Yes

ASJC Scopus subject areas

Environmental Engineering
Environmental Chemistry
General Chemistry
Pollution
Health, Toxicology and Mutagenesis

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10.1016/0045-6535(80)90122-8

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title = "Relationships between aqueous solubility and octanol-water partition coefficients",

abstract = "The physical chemical equations relating solubility to octanol water partition coefficient are presented and used to develop a new correlation between these quantities which includes a melting point (fugacity ratio) correction. The correlation is satisfactory for 45 organic compounds but it is not applicable to organic acids. When applied to very high molecular weight (> 290) compounds the correlation is less satisfactory; either it is believed because the data are inaccurate or because the tendency for these compounds to partition into organic phases is less than expected. This may have profound environmental implications.",

author = "D. Mackay and A. Bobra and Shiu, {W. Y.} and Yalkowsky, {S. H.}",

note = "Funding Information: ACKNOWLEDGEMENTS The authors gratefully acknowledge the financial support of the U.S. Environmental Protection Agency, Athens, Va.",

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doi = "10.1016/0045-6535(80)90122-8",

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T1 - Relationships between aqueous solubility and octanol-water partition coefficients

AU - Mackay, D.

AU - Bobra, A.

AU - Shiu, W. Y.

AU - Yalkowsky, S. H.

N1 - Funding Information: ACKNOWLEDGEMENTS The authors gratefully acknowledge the financial support of the U.S. Environmental Protection Agency, Athens, Va.

PY - 1980

Y1 - 1980

N2 - The physical chemical equations relating solubility to octanol water partition coefficient are presented and used to develop a new correlation between these quantities which includes a melting point (fugacity ratio) correction. The correlation is satisfactory for 45 organic compounds but it is not applicable to organic acids. When applied to very high molecular weight (> 290) compounds the correlation is less satisfactory; either it is believed because the data are inaccurate or because the tendency for these compounds to partition into organic phases is less than expected. This may have profound environmental implications.

AB - The physical chemical equations relating solubility to octanol water partition coefficient are presented and used to develop a new correlation between these quantities which includes a melting point (fugacity ratio) correction. The correlation is satisfactory for 45 organic compounds but it is not applicable to organic acids. When applied to very high molecular weight (> 290) compounds the correlation is less satisfactory; either it is believed because the data are inaccurate or because the tendency for these compounds to partition into organic phases is less than expected. This may have profound environmental implications.

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JO - Chemosphere

JF - Chemosphere

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ER -

Relationships between aqueous solubility and octanol-water partition coefficients

Abstract

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