Al Hassan Mohammad K, Nasser Mustafa S, Hussein Ibnelwaleed A, Ba-Abbad Muneer, Khan Imran
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.
Heliyon. 2024 Feb 12;10(4):e25931. doi: 10.1016/j.heliyon.2024.e25931. eCollection 2024 Feb 29.
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.
杀虫剂对环境具有危害影响，可进入食物链并污染水资源。离子液体（ILs）作为环境友好型溶剂近来备受关注，由于其出色的热物理特性和可调节性，已成为提取农药的有效选择。在本研究中，使用COSMO-RS（导体类真实溶剂筛选模型）在289 K下从水中筛选离子液体以提取有机氯杀虫剂。通过COSMO-RS筛选了总共165种离子液体，即33种阳离子与5种阴离子的组合，以预测有机氯杀虫剂在无限稀释时的选择性和容量。本研究选取了有机氯杀虫剂化合物，如六氯环己烷（BHC）、七氯、艾氏剂、γ-氯丹、异狄氏剂和甲氧滴滴涕。电荷密度分布图表明，异狄氏剂和甲氧滴滴涕化合物是强氢键受体和弱氢键供体，而其余化合物是氢键供体，没有氢键受体潜力。此外，已表明由卤化物和杂原子阴离子与阳离子组成的离子液体对杀虫剂具有增强的选择性和容量。此外，疏水性鏻基离子液体对杀虫剂具有增强的选择性和容量。在BHC提取中，发现1,3-二甲基咪唑鎓氯化物的选择性最高，为1074.06，而2-羟乙基三甲基氯化铵表现出最高容量，为84.0。1,3-二甲基咪唑鎓氯化物表现出最高的性能指数，为57064.77。此外，所选用的离子液体被公认为是从水中提取杀虫剂的环境友好且非常有效的溶剂。因此，本研究评估认为离子液体可能是有前景的溶剂，可进一步开发用于从受污染水中提取杀虫剂。
