Screening of Suitable Ionic Liquids as Green Solvents for Extraction of Eicosapentaenoic Acid (EPA) from Microalgae Biomass Using COSMO-RS Model

Abstract

Omega-3 poly unsaturated fatty acids (PUFA) particularly eicosapentaenoic acid (EPA), and docosahexaenoic acid (DHA), have many health benefits including reducing the risk of cancer and cardiovascular disease. Recently, the use of ionic liquids (ILs) in lipid extraction from microalgae provides the potential to overcome common drawbacks, offers several other benefits. To date, very limited researches are available to focus on extracting microalgae lipid and PUFA in particular by using ILs. The objective of current work is to screen the potential ILs that can be applied in EPA extraction. In this study, fast ILs screening was performed with the help of a conductor like screening model for real solvents (COSMO-RS) and the ILs with higher capacity values for use in extraction of EPA were compared. According to the results, the highest capacity for EPA extraction among 352 screened cation/anion combinations belongs to [TMAm][SO4]. It is expected to achieve a higher yield of EPA once applying this combination as the solvent in the process of extraction. ILs with small anions were observed to have higher capacities, as well possessing higher charge density compared to larger ones, and therefore, they are more preferable for extraction purposes. Moreover, shorter alkyl chain cations are preferred when using imidazolium-based IL, which agrees with experimental data.

Deep Eutectic Solvent Assisted Dispersion of Carbon Nanotubes in Water

“…To observe the ionic character of the ChCl-Gly 1:2, Conductor-like Screening Model for Realistic Solvents (COSMO-RS) was used for determining the net surface charge on a molecular level (Figure 7) (Klamt, 1995). This approach is a known thermodynamic method for predicting chemical potentials (µ) in liquids using quantum chemistry (Rezaei Motlagh et al, 2019).…”

“…The COSMO-RS calculates the surface screening charge of the eutectic mixture, which can be visualized with the sigma surface ( Figure 7B). The sigma surface, screening charge distribution, provides a qualitative estimation of the interaction energy based on the confined association of the polarization charge densities (Rezaei Motlagh et al, 2019). It could be observed that the DES showed significant negative surface charge (red) in addition to the positive charges (blue).…”

COSMO-RS Based Prediction for Alpha-Linolenic Acid (ALA) Extraction from Microalgae Biomass Using Room Temperature Ionic Liquids (RTILs)

“…In our previous study [37], COSMO-RS was used to implement the capacity values at infinite dilution in predicting the ability of potential ILs for the extraction of EPA (omega-3) from biomass. We found that [TMAm][SO 4 ] showed the highest capacity for EPA extraction among the 352 screened cation/anion combinations studied in our work.…”

Prediction of Potential Ionic Liquids (ILs) for the Solid–Liquid Extraction of Docosahexaenoic Acid (DHA) from Microalgae Using COSMO-RS Screening Model

“…As a result, the highest extraction capacity belonged to [TMAm][SO 4 ]. Furthermore, it was shown that ILs with lower anion sizes have greater extraction capacities and load densities than those with bigger anions [ 46 ].…”