Linear solvation energy relationships. 44. parameter estimation rules that allow accurate prediction of octanol/water partition coefficients and other solubility and toxicity properties of polychlorinated biphenyls and polycyclic aromatic hydrocarbons

Journal Article · Sun May 01 00:00:00 EDT 1988 · Environmental Science and Technology; (USA)

DOI:https://doi.org/10.1021/es00170a003· OSTI ID:5208014

Kamlet, M J ^[1]; Doherty, R M ^[2]; Carr, P W ^[3]; Mackay, D ^[4]; Abraham, M H ^[5]; Taft, R W ^[6]

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1. Advanced Technology and Research, Inc., Laurel, MD (USA)
2. Naval Surface Warfare Center, Silver Spring, MD (USA)
3. Univ. of Minnesota, MN (USA)
4. Univ. of Toronto (Canada)
5. Univ. of Surrey, Guildford (England)
6. Univ. of California, Irvine (USA)

Methods are presented for estimation of V{sub I} (intrinsic molar volume), {pi}*, and {beta} of polychlorinated biphenyls and polycyclic aromatic hydrocarbons. Taken with the equation log K{sub OW} = 0.45 + 5.15V{sub I}/100-1.29 ({pi}* - 0.40{delta}) - 3.60{beta} reported recently by Leahy, these parameter estimation rules allow prediction of log K{sub OW} with a precision that is better than the usual reproducibility of the measurements between laboratories.

• OSTI ID: 5208014
• Journal Information: Environmental Science and Technology; (USA), Vol. 22:5; ISSN 0013-936X
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTANT EFFECTS ON LIVING ORGS. AND BIOL. MAT.
CHLORINATED AROMATIC HYDROCARBONS
CHEMICAL PROPERTIES
POLYCYCLIC AROMATIC HYDROCARBONS
PHYSICAL PROPERTIES
SOLUBILITY
SOLVATION
SOLVENT PROPERTIES
TOXICITY
AROMATICS
HALOGENATED AROMATIC HYDROCARBONS
HYDROCARBONS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
400201* - Chemical & Physicochemical Properties
560300 - Chemicals Metabolism & Toxicology