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

Abstract:

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 pbkp_redicting the Henry's law constant on related chemical structures.