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

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.

SUBMITTER: Aranda JF

PROVIDER: S-EPMC5000645 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature

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

Aranda José F JF Garro Martinez Juan C JC Castro Eduardo A EA Duchowicz Pablo R PR

International journal of molecular sciences 20160803 8

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 ...[more]

PMID: 27527144

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