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Octanol/air partitioning of polychlorinated biphenyls
Author(s) -
Kömp Peter,
McLachlan Michael S.
Publication year - 1997
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.5620161201
Subject(s) - partition coefficient , chemistry , octanol , enthalpy , vaporization , enthalpy of vaporization , chromatography , analytical chemistry (journal) , thermodynamics , organic chemistry , physics
The partitioning of 16 polychlorinated biphenyls (PCBs) between air and 1‐octanol was investigated using a fugacity meter. The measurements were conducted over an environmentally relevant temperature range (10–43°C). For a given congener the measured 1‐octanol/air partition coefficient K OA was exponentially proportional to the reciprocal temperature. The enthalpy of phase change (octanol to air) Δ H OA ranged from 71 to 93 kJ/mol. Up to log K OA values of 9.37 (corresponding to 2,2′,3,4′,5′,6‐hexachlorobiphenyl), the enthalpy of phase change was similar to the enthalpy of vaporization of the subcooled liquid PCB. For the less volatile congeners (log K OA > 9.37), the enthalpies of vaporization exceeded the enthalpies of phase change, the difference increasing with increasing log K OA . Solubilities of the PCBs in 1‐octanol were calculated from the data, and the results were in excellent agreement with octanol solubilities calculated using the OCTASOL fragment method. A very good correlation between the measured octanol/air partition coefficients and values calculated from octanol/water and air/water partition coefficients was obtained. This yielded a method to estimate reliably the octanol/air partitioning of all PCB congeners.