Computational study on organochlorine insecticides extraction using ionic liquids

Mohammad K. Al Hassan; Mustafa S. Nasser; Ibnelwaleed A. Hussein; Muneer Ba-Abbad; Imran Khan

Heliyon (Feb 2024)

Computational study on organochlorine insecticides extraction using ionic liquids

Mohammad K. Al Hassan,
Mustafa S. Nasser,
Ibnelwaleed A. Hussein,
Muneer Ba-Abbad,
Imran Khan

Affiliations

Mohammad K. Al Hassan: Gas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, Qatar
Mustafa S. Nasser: Gas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, Qatar; Chemical Engineering Department, College of Engineering, P.O. Box 2713, Qatar University, Doha, Qatar; Corresponding author. Gas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, Qatar
Ibnelwaleed A. Hussein: Gas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, Qatar; Chemical Engineering Department, College of Engineering, P.O. Box 2713, Qatar University, Doha, Qatar; Corresponding author. Gas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, Qatar.
Muneer Ba-Abbad: Gas Processing Center, College of Engineering, P.O. Box 2713, Qatar University, Doha, Qatar
Imran Khan: Department of Chemistry, College of Science, Sultan Qaboos University, Muscat, Oman

Journal volume & issue: Vol. 10, no. 4
p. e25931

Abstract

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Insecticides pose hazardous environmental effects and can enter the food chain and contaminate water resources. Ionic liquids (ILs) have recently drawn much interest as environmentally friendly solvents and have been an efficient choice for extracting pesticides because of their outstanding thermophysical characteristics and tunable nature. In this study, ILs were screened using COSMO-RS (Conductor-like Screening Model for Real Solvents) to extract organochlorine insecticides from water at 289 K. A total of 165 ILs, a combination of 33 cations with five anions, were screened by COSMO-RS to predict the selectivity and capacity of the organochlorine insecticides at infinite dilution. The Organochlorine insecticide compounds, such as benzene hexachloride (BHC), Heptachlor, Aldrin, Gamma-Chlordane (γ-Chlordane), Endrin, and Methoxychlor are selected for this study. Charge density profiles show that Endrin and Methoxychlor compounds are strong H-bond acceptors and weak H-bond donors, while the rest of the compounds are H-bond donors with no H-bond acceptor potential. Moreover, it has been shown that ILs composed of halides and heteroatomic anions in conjunction with cations have enhanced selectivity and capacity for insecticides. Moreover, the hydrophobic phosphonium-based ILs have enhanced selectivity and capacity for insecticides. In BHC extraction, the selectivity of 1,3-dimethyl-imidazolium chloride was found to be the highest at 1074.06, whereas 2-hydroxyethyl trimethyl ammonium chloride exhibited the highest capacity being 84.0.1,3-dimethyl-imidazolium chloride exhibits the highest performance index, which is 57064.77. In addition, the ILs that have been chosen are well-recognized as environmentally friendly and very effective solvents to extract insecticides from water. As a result, this study evaluated that ILs could be promising solvents that may be further developed for the extraction of insecticides from contaminated water.

Published in Heliyon

ISSN: 2405-8440 (Online)
Publisher: Elsevier
Country of publisher: United Kingdom
LCC subjects: Science: Science (General); Social Sciences: Social sciences (General)
Website: https://www.cell.com/heliyon/home

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