E3S Web Conf.
Volume 19, 2017International Conference Energy, Environment and Material Systems (EEMS 2017)
|Number of page(s)||6|
|Published online||23 October 2017|
The use of QSAR methods for determination of n-octanol/water partition coefficient using the example of hydroxyester HE-1
Opole University of Technology, Department of Environmental Engineering, Mikołajczyka 5 Street, 45-271 Opole, Poland
⁎ Corresponding author: firstname.lastname@example.org
According to the Directive of the European Parliament and of the Council concerning the protection of animals used for scientific purposes, the number of experiments involving the use of animals needs to be reduced. The methods which can replace animal testing include computational prediction methods, for instance, the quantitative structure-activity relationships (QSAR). These methods are designed to find a cohesive relationship between differences in the values of the properties of molecules and the biological activity of a series of test compounds. This paper compares the results of the author's own results of examination on the n-octanol/water coefficient for the hydroxyester HE-1 with those generated by means of three models: Kowwin, MlogP, AlogP. The test results indicate that, in the case of molecular similarity, the highest determination coefficient was obtained for the model MlogP and the lowest root-mean square error was obtained for the Kowwin method. When comparing the mean logP value obtained using the QSAR models with the value resulting from the author's own experiments, it was observed that the best conformity was that recorded for the model AlogP, where relative error was 15.2%.
© The authors, published by EDP Sciences, 2017
This is an Open Access article distributed under the terms of the Creative Commons Attribution License 4.0, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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