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

International audienceComputer 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

Green Extraction of Volatile Fatty Acids from Fermented Wastewater Using Hydrophobic Deep Eutectic Solvents

Volatile fatty acids (VFAs) are carboxylic acids mainly produced via the fermentation of organic waste streams. Being industrial platform chemicals, sustainable, green and economical recovery of VFAs is necessary. Herein, hydrophobic deep eutectic solvents (HDES), “a new generation of water-immiscible designer solvents”, were assessed for the recovery of VFAs via liquid–liquid extraction. The eutectic mixture of menthol-lauric acid exhibited the highest stability and hydrophobicity. The binary solubility of the pairs {VFA in water} and {VFA in HDES}—and the saturation of the HDES with water were measured. Furthermore, the influences of key parameters on the extraction efficiency were investigated. On multi-stage extraction, an efficiency of 88% was achieved in 4 stages, and the HDES was successfully regenerated using vacuum evaporation. The HDES performance was also compared to other reported relevant solvents. It was concluded that menthol-lauric acid HDES is a promising candidate for the green extraction of VFAs from fermented wastewater