COSMO-RS公司
萃取(化学)
化学
数量结构-活动关系
氯化胆碱
共晶体系
溶剂
色谱法
有机化学
离子液体
合金
立体化学
催化作用
作者
Jinxia Hu,Daili Peng,Xinyi Huang,Ke Wang,Baoqian Liu,Duolong Di,Jianfei Liu,Qi-Xing Qu,Ping Dong
标识
DOI:10.1016/j.seppur.2023.123699
摘要
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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