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

DUCHOWICZ, PABLO R.; FIORESSI, SILVINA E.; BACELO, DANIEL E.; ARANDA, JOSÉ F.

CHEMICAL ENGINEERING RESEARCH & DESIGN

INST CHEMICAL ENGINEERS

Lugar: London; Año: 2020 vol. 154 p. 115 - 121

0263-8762

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.