Solvation descriptors for the polychloronaphthalenes: estimation of some physicochemical properties.
Solvation descriptors for the 75 polychloronaphthalenes have been derived from literature data on various properties. These descriptors (S, the dipolarity/polarizability; B, the hydrogen bond basicity; L, the logarithm of the gas-hexadecane partition coefficient; E, the excess molar refraction; V, the McGowan volume) have been used to estimate properties that may be environmentally relevant. Thus, for all 75 polychloronaphthalenes, we estimate values for the water-octanol partition coefficient, as log POCT, the aqueous solubility, as log S, the gas-water partition coefficient, as log KW, and the gas-dry octanol partition coefficient, as log KOCT. We further show that it is trivial to estimate other properties for all 75 polychloronaphthalenes; these properties include a number of gas-solvent and water-solvent partitions, air-plant and water-plant partitions, and permeation of human skin from water.
Abraham
M H
MH
Department of Chemistry, University College London, 20 Gordon Street, London, UK WC1H 0AJ. m.h.abraham@ucl.ac.uk
al-Hussaini
A J
AJ
D017606:Chlorine Compounds / Q000737:chemistry*; D004784:Environmental Monitoring / Q000379:methods; D004785:Environmental Pollutants / Q000032:analysis*; D006801:Humans; D009281:Naphthalenes / Q000737:chemistry*
D017606:Chlorine Compounds; D004785:Environmental Pollutants; D009281:Naphthalenes