Improved estimation of solubility and partitioning through correction of UNIFAC-derived activity coefficients
Octanol-water partition coefficients (K/sub ow/) of 75 compounds ranging over 9 orders of magnitude are correlated by log K/sub ow/ = -0.40 + 0.73 log (..gamma../sub W/)/sub U/ -0.39 log (..gamma../sub 0/)/sub U/ (r = 0.98), where (..gamma..//sub W/)/sub U/ and (..gamma../sub 0/)/sub U/ are UNIFAC-derived activity coefficients in water and octanol, respectively. The constants 0.73 and -0.39 are obtained empirically and are intended to compensate for group nonadditivity. Correction factors of similar magnitude are obtained in independent correlations of water solubility with (..gamma../sub W/)/sub U/ and of octanol solubility with (..gamma../sub 0/)/sub U/, thereby confirming the validity of the approach.
- Research Organization:
- Brookhaven National Lab., Upton, NY (USA)
- DOE Contract Number:
- AC02-76CH00016
- OSTI ID:
- 6886448
- Journal Information:
- Environ. Sci. Technol.; (United States), Vol. 22:7
- Country of Publication:
- United States
- Language:
- English
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