Computational study on organochlorine insecticides extraction using ionic liquids
<p dir="ltr">Insecticides pose hazardous environmental effects and can enter the food chain and contaminate<u> water resources. Ionic liquids</u> (ILs) have recently drawn much interest as environmentally friendly solvents and have been an efficient choice for extracting...
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2024
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| _version_ | 1864513543223640064 |
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| author | Mohammad K. Al Hassan (17632182) |
| author2 | Mustafa S. Nasser (9385023) Ibnelwaleed A. Hussein (5535953) Muneer Ba-Abbad (18255733) Imran Khan (109715) |
| author2_role | author author author author |
| author_facet | Mohammad K. Al Hassan (17632182) Mustafa S. Nasser (9385023) Ibnelwaleed A. Hussein (5535953) Muneer Ba-Abbad (18255733) Imran Khan (109715) |
| author_role | author |
| dc.creator.none.fl_str_mv | Mohammad K. Al Hassan (17632182) Mustafa S. Nasser (9385023) Ibnelwaleed A. Hussein (5535953) Muneer Ba-Abbad (18255733) Imran Khan (109715) |
| dc.date.none.fl_str_mv | 2024-02-17T09:00:00Z |
| dc.identifier.none.fl_str_mv | 10.1016/j.heliyon.2024.e25931 |
| dc.relation.none.fl_str_mv | https://figshare.com/articles/journal_contribution/Computational_study_on_organochlorine_insecticides_extraction_using_ionic_liquids/29651093 |
| dc.rights.none.fl_str_mv | CC BY 4.0 info:eu-repo/semantics/openAccess |
| dc.subject.none.fl_str_mv | Engineering Chemical engineering Environmental engineering Ionic liquids Computational study Organochlorine Insecticides Extraction Wastewater COSMO-RS Thermophysical charactaristics |
| dc.title.none.fl_str_mv | Computational study on organochlorine insecticides extraction using ionic liquids |
| dc.type.none.fl_str_mv | Text Journal contribution info:eu-repo/semantics/publishedVersion text contribution to journal |
| description | <p dir="ltr">Insecticides pose hazardous environmental effects and can enter the food chain and contaminate<u> water resources. Ionic liquids</u> (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 <u>organochlorine</u><u> insecticides </u>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 <u>selectivity</u> and capacity of the organochlorine insecticides at infinite <u>dilution.</u> The<u> Organochlorine insecticide </u>compounds, such as benzene hexachloride (BHC), Heptachlor, Aldrin, Gamma-Chlordane (γ-Chlordane), <u>Endrin, and Methoxychlor</u> are selected for this study. Charge density profiles show that <u>Endrin and Methoxychlor </u>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 <u>ammonium chloride</u> 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 <u>contaminated water.</u></p><h2>Other Information</h2><p dir="ltr">Published in: Heliyon<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.heliyon.2024.e25931" target="_blank">https://dx.doi.org/10.1016/j.heliyon.2024.e25931</a></p> |
| eu_rights_str_mv | openAccess |
| id | Manara2_76ae1afe93a58c26c894cfcca024b99e |
| identifier_str_mv | 10.1016/j.heliyon.2024.e25931 |
| network_acronym_str | Manara2 |
| network_name_str | Manara2 |
| oai_identifier_str | oai:figshare.com:article/29651093 |
| publishDate | 2024 |
| repository.mail.fl_str_mv | |
| repository.name.fl_str_mv | |
| repository_id_str | |
| rights_invalid_str_mv | CC BY 4.0 |
| spelling | Computational study on organochlorine insecticides extraction using ionic liquidsMohammad K. Al Hassan (17632182)Mustafa S. Nasser (9385023)Ibnelwaleed A. Hussein (5535953)Muneer Ba-Abbad (18255733)Imran Khan (109715)EngineeringChemical engineeringEnvironmental engineeringIonic liquidsComputational studyOrganochlorineInsecticidesExtractionWastewaterCOSMO-RSThermophysical charactaristics<p dir="ltr">Insecticides pose hazardous environmental effects and can enter the food chain and contaminate<u> water resources. Ionic liquids</u> (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 <u>organochlorine</u><u> insecticides </u>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 <u>selectivity</u> and capacity of the organochlorine insecticides at infinite <u>dilution.</u> The<u> Organochlorine insecticide </u>compounds, such as benzene hexachloride (BHC), Heptachlor, Aldrin, Gamma-Chlordane (γ-Chlordane), <u>Endrin, and Methoxychlor</u> are selected for this study. Charge density profiles show that <u>Endrin and Methoxychlor </u>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 <u>ammonium chloride</u> 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 <u>contaminated water.</u></p><h2>Other Information</h2><p dir="ltr">Published in: Heliyon<br>License: <a href="http://creativecommons.org/licenses/by/4.0/" target="_blank">http://creativecommons.org/licenses/by/4.0/</a><br>See article on publisher's website: <a href="https://dx.doi.org/10.1016/j.heliyon.2024.e25931" target="_blank">https://dx.doi.org/10.1016/j.heliyon.2024.e25931</a></p>2024-02-17T09:00:00ZTextJournal contributioninfo:eu-repo/semantics/publishedVersiontextcontribution to journal10.1016/j.heliyon.2024.e25931https://figshare.com/articles/journal_contribution/Computational_study_on_organochlorine_insecticides_extraction_using_ionic_liquids/29651093CC BY 4.0info:eu-repo/semantics/openAccessoai:figshare.com:article/296510932024-02-17T09:00:00Z |
| spellingShingle | Computational study on organochlorine insecticides extraction using ionic liquids Mohammad K. Al Hassan (17632182) Engineering Chemical engineering Environmental engineering Ionic liquids Computational study Organochlorine Insecticides Extraction Wastewater COSMO-RS Thermophysical charactaristics |
| status_str | publishedVersion |
| title | Computational study on organochlorine insecticides extraction using ionic liquids |
| title_full | Computational study on organochlorine insecticides extraction using ionic liquids |
| title_fullStr | Computational study on organochlorine insecticides extraction using ionic liquids |
| title_full_unstemmed | Computational study on organochlorine insecticides extraction using ionic liquids |
| title_short | Computational study on organochlorine insecticides extraction using ionic liquids |
| title_sort | Computational study on organochlorine insecticides extraction using ionic liquids |
| topic | Engineering Chemical engineering Environmental engineering Ionic liquids Computational study Organochlorine Insecticides Extraction Wastewater COSMO-RS Thermophysical charactaristics |