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Fugacity calculations using estimated physicochemical properties

 
: Müller, M.; Klein, W.

:

SAR and QSAR in Environmental Research 1 (1993), pp.245-262 : Abb.,Tab.,Lit.
ISSN: 1062-936X
ISSN: 1029-046X
English
Journal Article
Fraunhofer IUCT ( IME) ()
fugacity; Henrys law constant; QSAR; vapour pressure; water solubility

Abstract
Fagacity calculations according to Mackay and Paterson have been performed for a set of 114 chemicals. Calculations using experimental input parameters and calculations based on estimated parameters are comparatively presented. It is shown that estimated parameters are useful for an estimation of environmental distribution provided the estimation methods are chosen carefully and experimental melting points as well as boiling points are available. Estimation methods for vapour pressure and water solubility need further development.

: http://publica.fraunhofer.de/documents/PX-15471.html