Hu, J.; Peng, D.; Huang, X.; Wang, N.; Liu, B.; Di, D.; Liu, J.; Qu, Q.; Pei, D. COSMO-SAC and QSPR Combined Models: A Flexible and Reliable Strategy for Screening the Extraction Efficiency of Deep Eutectic Solvents. Sep. Purif. Technol. 2023, 315, 123699, doi:10.1016/j.seppur.2023.123699.

Abstact

At present, the composition of deep eutectic solvents (DESs) is usually screened by trial and error, which requires a lot of experimental time and reagent consumption. A hierarchical DESs screening method was proposed in this work and used to develop a fast, cost-effective, and pollution-free method to extract oleocanthal from extra virgin olive oil (EVOO). The extractive performance of 220 DESs were predicted by the thermodynamic model Conductor-like Screening Model for Segment Activity Coefficient (COSMO-SAC), while their melting point (Tm) and viscosity (η) were evaluated by the regressed solid–liquid equilibria (SLE) diagram and Quantitative Structure-Property Relationship (QSPR) models, respectively. Choline chloride (ChCl)/phenol was found to be the best DES candidate due to its high infinite dilution distribution ratio of oleocanthal (C∞ = 1.89g/g) and excellent physical properties (Tm = 243.02 K and η = 39.70cP). The screening results were confirmed by comparing the predicted thermophysical properties with the experimental ones and the extraction conditions were optimized. The extraction efficiency of oleocanthal was 59.54 μg/g, higher than the acetonitrile (19.90%) and conventional DES methods composed of ChCl, xylitol and water (21.94%), significantly reduced the solvent consumption and extraction duration. The flexible and reliable DESs screening models established in this paper can reduce the experimental workload, and provides a new idea for the efficient extraction of trace components, which has extensive reference significance.

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