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- Title
Estimating Octanol/Water Partition Coefficients by Order Preserving Mappings.
- Authors
Bruggemann, Rainer; Restrepo, Guillermo
- Abstract
Douglas Jay Klein and other researchers have seen that there is a great potential in applying partial order in the field of QSAR. The basic idea is to deduce from order relations among chemicals, properties of the ordered chemicals. Despite the satisfactory results found by Klein's methods, we think it is worth exploring another feature of the poset of chemicals used in Klein's approaches, namely the average posetic height, hav, of each chemical. In the current paper we explore some methods to calculate these heights and use them as independent variables for modelling a chemical property that is also modelled by Klein's approaches, namely octanol / water partition coefficient Kow. It turned out that the application of average heights, hav, as predictors of a linear log Kow estimation leads to reasonable results in the application example of chlorophenols.
- Subjects
OCTYL alcohol; PARTITION coefficient (Chemistry); MATHEMATICAL mappings; QSAR models; CHLOROPHENOLS; MATHEMATICAL analysis; PHYSICAL &; theoretical chemistry research
- Publication
Croatica Chemica Acta, 2013, Vol 86, Issue 4, p509
- ISSN
0011-1643
- Publication type
Article
- DOI
10.5562/cca2296