Quantitative structure properties relationship for deep eutectic solvents using Sσ-profile as molecular descriptors

Tarek Lemaoui, Nour El Houda Hammoudi, Inas M. Alnashef, Marco Balsamo, Alessandro Erto, Barbara Ernst, Yacine Benguerba

Research output: Contribution to journalArticlepeer-review

40 Scopus citations

Abstract

Computer assisted Quantitative Structure Property Relationship (QSPRs) has proven to be an accurate, reliable and cost-effective method for predicting the physicochemical properties of DESs, via a set of molecular descriptors. In this work, experimental data on the properties of DESs at different temperatures were taken from different bibliographic sources. The Conductor like Screen Model for Real Solutions (COSMO-RS) was used to predict the thermodynamic properties of DESs. A modeling analysis was conducted in order to provide a model for the prediction of specific DESs properties, such as viscosity density, etc. The used methodology allowed achieving reliable results as all the models showed high regression performances. The corresponding model parameters were determined and an analysis of variance allowed identification of the most significant factors of the retrieved models. Finally, an independent set of experimental data relevant to the modelled physical properties of DESs was used to test the obtained models. In most cases, there was a good agreement between the experimental and predicted values of the investigated properties.

Original languageBritish English
Article number113165
JournalJournal of Molecular Liquids
Volume309
DOIs
StatePublished - 1 Jul 2020

Keywords

  • COSMO-RS
  • Deep eutectic solvents
  • Modeling
  • Multilinear regression
  • Physiochemical properties
  • Quantitative Structure Property Relationship (QSPR)

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