TY  - JOUR
Y1  - 2023///
A1  - Warsi Khan, H.
A1  - Kaif Khan, M.
A1  - Moniruzzaman, M.
A1  - Al Mesfer, M.K.
A1  - Danish, M.
A1  - Irshad, K.
A1  - Yusuf, M.
A1  - Kamyab, H.
A1  - Chelliapan, S.
ID  - scholars18319
TI  - Evaluating ionic liquids for its potential as eco-friendly solvents for naproxen removal from water sources using COSMO-RS: Computational and experimental validation
N1  - cited By 11
KW  - cation; ionic liquid; naproxen; quaternary ammonium derivative; solvent; anion; naproxen; solvent; water
KW  -  aqueous solution; drug; ionic liquid; nanotechnology; pollutant; research; separation; solvent
KW  -  Article; controlled study; density functional theory; drug solubility; hydrogen bond; molecular interaction; quantum chemistry; separation technique; static electricity; surface property; thermodynamics; waste component removal; water supply; human
KW  -  Anions; Cations; Humans; Ionic Liquids; Naproxen; Solvents; Water
JF  - Environmental Research
VL  - 231
N2  - An emerging contaminant of concern in aqueous streams is naproxen. Due to its poor solubility, non-biodegradability, and pharmaceutically active nature, the separation is challenging. Conventional solvents employed for naproxen are toxic and harmful. Ionic liquids (ILs) have attracted great attention as greener solubilizing and separating agent for various pharmaceuticals. ILs have found extensive usage as solvents in nanotechnological processes involving enzymatic reactions and whole cells. The employment of ILs can enhance the effectiveness and productivity of such bioprocesses. To avoid cumbersome experimental screening, in this study, conductor like screening model for real solvents (COSMO-RS) was used to screen ILs. Thirty anions and eight cations from various families were chosen. Activity coefficient at infinite dilution, capacity, selectivity, performance index, molecular interactions using Ï?-profiles and interaction energies were used to make predictions about solubility. According to the findings, quaternary ammonium cations, highly electronegative, and food-grade anions will form excellent ionic liquid combinations for solubilizing naproxen and hence will be better separating agents. This research will contribute easy designing of ionic liquid-based separation technologies for naproxen. In different separation technologies, ionic liquids can be employed as extractants, carriers, adsorbents, and absorbents. © 2023 Elsevier Inc.
AV  - none
UR  - https://www.scopus.com/inward/record.uri?eid=2-s2.0-85159066173&doi=10.1016%2fj.envres.2023.116058&partnerID=40&md5=9692920c0ced8c683a52a024b7d00fa1
ER  -