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Int. J. Mol. Sci. 2016, 17(8), 1247; doi:10.3390/ijms17081247

Conformation-Independent QSPR Approach for the Soil Sorption Coefficient of Heterogeneous Compounds

1
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), CONICET, UNLP, Diag. 113 y 64, Sucursal 4, C.C. 16, La Plata 1900, Argentina
2
Instituto Multidisciplinario de Investigaciones Biológicas IMIBIO-SL (CCT San Luis), Departamento de Química, Universidad Nacional de San Luis, Chacabuco 917, San Luis 5700, Argentina
*
Author to whom correspondence should be addressed.
Academic Editor: Marie-Christine Bacchus
Received: 30 April 2016 / Revised: 5 July 2016 / Accepted: 22 July 2016 / Published: 3 August 2016
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Abstract

We predict the soil sorption coefficient for a heterogeneous set of 643 organic non-ionic compounds by means of Quantitative Structure-Property Relationships (QSPR). A conformation-independent representation of the chemical structure is established. The 17,538 molecular descriptors derived with PaDEL and EPI Suite softwares are simultaneously analyzed through linear regressions obtained with the Replacement Method variable subset selection technique. The best predictive three-descriptors QSPR is developed on a reduced training set of 93 chemicals, having an acceptable predictive capability on 550 test set compounds. We also establish a model with a single optimal descriptor derived from CORAL freeware. The present approach compares fairly well with a previously reported one that uses Dragon descriptors. View Full-Text
Keywords: Quantitative Structure-Property Relationships; Replacement Method; soil sorption coefficient; Pharmaceutical Data Exploration Laboratory software; Estimation Program Interface Suite software; Correlation and Logic software Quantitative Structure-Property Relationships; Replacement Method; soil sorption coefficient; Pharmaceutical Data Exploration Laboratory software; Estimation Program Interface Suite software; Correlation and Logic software
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Aranda, J.F.; Garro Martinez, J.C.; Castro, E.A.; Duchowicz, P.R. Conformation-Independent QSPR Approach for the Soil Sorption Coefficient of Heterogeneous Compounds. Int. J. Mol. Sci. 2016, 17, 1247.

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