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Estimating Octanol / Water Partition Coefficients by Order Preserving Mappings

Rainer Bruggemann ; Leibniz-Institute of Freshwater Ecology and Inland Fisheries, Berlin, Germany
Guillermo Restrepo ; Laboratorio de Química Teórica, Universidad de Pamplona, Pamplona, Colombia

Puni tekst: engleski pdf 1.186 Kb

str. 509-517

preuzimanja: 725



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. (doi: 10.5562/cca2296)

Ključne riječi

QSAR, chemical structures, partially ordered sets, lattice theory, chlorophenols, log KOW

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