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Izvorni znanstveni članak
https://doi.org/10.5562/cca2296

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 MB) str. 509-517 preuzimanja: 577* citiraj
APA 6th Edition
Bruggemann, R. i Restrepo, G. (2013). Estimating Octanol / Water Partition Coefficients by Order Preserving Mappings. Croatica Chemica Acta, 86 (4), 509-517. https://doi.org/10.5562/cca2296
MLA 8th Edition
Bruggemann, Rainer i Guillermo Restrepo. "Estimating Octanol / Water Partition Coefficients by Order Preserving Mappings." Croatica Chemica Acta, vol. 86, br. 4, 2013, str. 509-517. https://doi.org/10.5562/cca2296. Citirano 26.02.2021.
Chicago 17th Edition
Bruggemann, Rainer i Guillermo Restrepo. "Estimating Octanol / Water Partition Coefficients by Order Preserving Mappings." Croatica Chemica Acta 86, br. 4 (2013): 509-517. https://doi.org/10.5562/cca2296
Harvard
Bruggemann, R., i Restrepo, G. (2013). 'Estimating Octanol / Water Partition Coefficients by Order Preserving Mappings', Croatica Chemica Acta, 86(4), str. 509-517. https://doi.org/10.5562/cca2296
Vancouver
Bruggemann R, Restrepo G. Estimating Octanol / Water Partition Coefficients by Order Preserving Mappings. Croatica Chemica Acta [Internet]. 2013 [pristupljeno 26.02.2021.];86(4):509-517. https://doi.org/10.5562/cca2296
IEEE
R. Bruggemann i G. Restrepo, "Estimating Octanol / Water Partition Coefficients by Order Preserving Mappings", Croatica Chemica Acta, vol.86, br. 4, str. 509-517, 2013. [Online]. https://doi.org/10.5562/cca2296

Sažetak
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

Hrčak ID: 112793

URI
https://hrcak.srce.hr/112793

Posjeta: 807 *