An exploratory study on application of various classification models to distinguish switchable-hydrophilicity solvents based on 3D-descriptors. Issue 5 (24th March 2021)

• Record Type: Journal Article
• Authors: Shiri, Mohammad; Shiri, Fereshteh
• Is Part Of: Separation science and technology. Volume 56:Issue 5(2021)
• Page Start: 961
• Page End: 969
• Publication Date: 2021-03-24
• Subjects: Switchable-hydrophilicity solvents -- separation -- hydrophobicity -- GRINDs and classifier algorithms; Separation (Technology) -- Periodicals; 660.284205
• DOI: 10.1080/01496395.2020.1744654
• Languages: English
• ISSNs: 0149-6395

Abstract

ABSTRACT: A set of solvents were classified into the switchable-hydrophilicity solvents (SHSs) and non-switchable-hydrophilicity solvents based on forming or not forming a biphasic mixture with water. SHSs have been developed to make the reaction and product separation processes easier. Herein, three classifier algorithms and various feature selection techniques relay on 3D-molecular descriptors to characterize chemicals and forecast their classes were employed. Cfs-SVM method was employed to perform a classification study. The importance of this study helps to understand more about the presence of hydrophobic groups, their position, and their shape in the molecule.