Prediction of potential ionic liquids (ILS) for the solid�liquid extraction of docosahexaenoic acid (DHA) from microalgae using COSMO-RS screening model

Motlagh, S.R. and Harun, R. and Biak, D.R.A. and Hussain, S.A. and Elgharbawy, A.A. and Khezri, R. and Wilfred, C.D. (2020) Prediction of potential ionic liquids (ILS) for the solid�liquid extraction of docosahexaenoic acid (DHA) from microalgae using COSMO-RS screening model. Biomolecules, 10 (8). pp. 1-20.

Full text not available from this repository.
Official URL:


This study performs a screening of potential Ionic Liquids (ILs) for the extraction of Docosahexaenoic Acid (DHA) compounds by the calculation of capacity values. For this purpose, a Conductor-Like Screening Model for Real Solvents (COSMO-RS) was employed to study the molecular structures of the ILs, and therefore, predict their extraction potential. The capacity values of 22 anions combined with 16 cations based ILs, were investigated to evaluate the effectiveness of ILs in the extraction of DHA. It was found that among the investigated ILs, a combination of tetramethyl ammonium with SO4 or Cl was the best fit for DHA extraction, followed by pyrrolidinium, imidazolium, pyridinium and piperidinium. Furthermore, it was observed that the extraction capacity and the selectivity of ILs decreased with an increase in alkyl chain length; therefore, ethyl chain-ILs, with the shortest chain lengths, were found to be most suitable for DHA extraction. The predicted results were validated through the experimentally calculated extraction yield of a DHA compound from Nannochloropsis sp. Microalgae. Five selected ILs, namely EMIMCl, BMIMCl, TMAmCl, EMPyrBr and EMPyrroBr, were selected from COSMO-RS for empirical extraction purposes, and the validation results pinpointed the good prediction capabilities of COSMO-RS. The findings in this study can simplify the process of selecting suitable ILs for DHA extraction and reduce the number of required empirical evaluations. © 2020 by the authors. Licensee MDPI, Basel, Switzerland.

Item Type: Article
Impact Factor: cited By 5
Uncontrolled Keywords: 1 butyl 3 methyl imidazolium chloride; 1 butyl 3 methylimidazolium tetrafluoroborate; 1 ethyl 1 methyl pyrrolidinium bromide; 1 ethyl 3 methyl pyridinium bromide; alkaloid; ammonia; chloride; chloroform; docosahexaenoic acid; fatty acid ester; heterocyclic compound; hexane; imidazole derivative; ionic liquid; methanol; methyl sulfate; organic compound; piperidinium; pyridinium derivative; sucrosofate; tetramethylammonium; thiocyanate; trifluoro acetate; unclassified drug; docosahexaenoic acid; ionic liquid; pyrrolidine derivative, Article; biomass; conductor like screening model for real solvent; density functional theory; flame ionization detection; gas chromatography; histogram; hydrogen bond; hydrophobicity; IC50; lipophilicity; mathematical analysis; microalga; microemulsion; molecular interaction; Nannochloropsis; nonhuman; physical chemistry; polarization; protein folding; screening test; static electricity; thermodynamics; transesterification; chemistry; computer simulation; microalga; procedures; solid phase extraction, Computer Simulation; Docosahexaenoic Acids; Imidazoles; Ionic Liquids; Microalgae; Pyrrolidines; Solid Phase Extraction
Departments / MOR / COE: Research Institutes > Green Technology
Depositing User: Ms Sharifah Fahimah Saiyed Yeop
Date Deposited: 29 Mar 2022 02:02
Last Modified: 29 Mar 2022 02:02

Actions (login required)

View Item
View Item