QSPR study of the Henry’s law constant for heterogeneous compounds

•A QSPR model for Henry’s law constant of 530 heterogeneous compounds is established.•Only non-conformational molecular descriptors are used to develop the QSPR model.•The results are comparable with those obtained through the HENRYWIN program. We establish a Quantitative Structure-Property Relation...

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Bibliographic Details
Published in:Chemical engineering research & design 2020-02, Vol.154, p.115-121
Main Authors: Duchowicz, Pablo R., Aranda, José F., Bacelo, Daniel E., Fioressi, Silvina E.
Format: Article
Language:English
Subjects:
Aromatic compounds
Aromatic hydrocarbons
Henrys law
Henry’s law constant
Hydrocarbons
Molecular descriptors
Pesticides
Pollutants
Quantitative structure-property relationships
Regression analysis
Regression models
Replacement method
Solvents
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Summary:•A QSPR model for Henry’s law constant of 530 heterogeneous compounds is established.•Only non-conformational molecular descriptors are used to develop the QSPR model.•The results are comparable with those obtained through the HENRYWIN program. We establish a Quantitative Structure-Property Relationships study on the Henry’s law constant of 530 heterogeneous compounds, including pesticides, solvents, aromatic hydrocarbons and persistent pollutants. The multivariable linear regression models are established with the Replacement Method (RM) technique, by searching the best 1–8 molecular descriptors on 26,795 available non-conformational structural variables. These descriptors are derived from different freely available softwares, such as PaDEL, Mold2, DataWarrior, QuBiLs-MAS and CORAL. The present results are compared with the estimations provided by the HENRYWIN module of EPI Suite, and serve as a tool for predicting the Henry’s law constant on related chemical structures.
ISSN:0263-8762
1744-3563
DOI:10.1016/j.cherd.2019.12.009