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Toolbox: LSER (Abraham Type) Equation to Predict the...
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Title:
LSER (Abraham Type) Equation to Predict the Membrane/Water Partition Coefficient
Potential use:
LSER (Abraham Type) Equation to Predict the Membrane/Water Partition Coefficient
Novelty and background:
In the recent years, the membrane/water partition coefficient Kmw has become a promising alternative approach to better mimic the biopartitioning of organic compounds in comparison to the traditionally applied octanol/water partition coefficient Kow. However, in contrast to the huge number of compounds with available experimental Kow data, the data base for the membrane/water partition coefficient is extremely small. Furthermore, missing octanol/water partition coefficients can be predicted from chemical structure by a large number of theoretical methods. This is possible with a sufficient reliability for a very large number of chemical classes. There is no adequate model to predict membrane/water partition coefficients.
Description of tool:
Two models have been developed. Equation 1 is based on 78 experimental membrane/water partition coefficients measured at UFZ. Equation 2 additionally includes experimental data from literature, yielding a total training set of 197 chemicals. Both models are characterised by main contributions of the hydrogen bond acceptor strength and of the molecule size, with minor but still significant contributions of the excess molar refraction, polarity/polarisability, and hydrogen bond donor strength.
The models are ready for use. They are implemented in the software system ChemProp, together with their applicability domain in terms of the chemical space. A publication will be submitted soon.
Current state:
ready to use
References:
-
Responsible scientists:
Gerrit Sch├╝├╝rmann, UFZ, gerrit.schuurmann@ufz.de
Related to deliverable:
D.2.1.13
Attachments:
Toolbox_UFZ_Kmw_Model.doc