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Screening of alternative solvent ionic liquids for artemisinin: COSMO-RS prediction and experimental verification
Cao, Yingying1,2; Wu, Zhixing1,2; Zhang, Ying1; Liu, Yanrong3; Wang, Hui1,2
2021-09-15
Source PublicationJOURNAL OF MOLECULAR LIQUIDS
ISSN0167-7322
Volume338Pages:10
AbstractOrganic solvents are usually used to extract artemisinin from Artemisia annua L., and they can also be the solvents for the subsequent purification or derivatization to produce compounds with more efficient antimalarial effect. However, these solvents are volatile, explosive and toxic. The designable material ionic liquids (ILs) are alternative solvents to replace traditional ones. In this work, a reliable method for screening ILs with high solvation capability for artemisinin was developed. The infinite dilution activity coefficients of artemisinin in 903 ILs, composed by 43 cations and 21 anions, were calculated by COSMO-RS, and the results implied that the solubility of artemisinin in ILs mainly depends on the anions. Solubilities of artemisinin in 14 representative ILs were tested, and the results were in good accordance with those obtained in COSMO-RS calculation. The stability of artemisinin in some typical ILs was also studied, which indicated that this drug was stable in [EMIM] [BE4], [EMIM][CF3Ac], [EMIM][NTF2], [BPY] [NTF2], [EMIM][SCN], and [EMIM][Ac]. The excess enthalpy analysis demonstrated that artemisinin interacted with ILs mainly through hydrogen bond. Extraction of artemisinin using the optimal IL indicated that more artemisinin could be extracted from the leaves when compared with petroleum ether (254.73 mg/mol IL vs. 14.16 mg/mol solvent), further verifying accuracy of the simulation results. Therefore, structures of ILs with high solvation capacity for artemisinin can be obtained by the COSMO-RS method. (C) 2021 Elsevier B.V. All rights reserved.
KeywordArtemisinin Ionic Liquids COSMO-RS Solubility Hydrogen Bond
DOI10.1016/j.molliq.2021.116778
Language英语
WOS KeywordEQUATION-OF-STATE ; CARBON-DIOXIDE ; GAS SOLUBILITY ; ANNUA L. ; PURE SOLVENTS ; DISSOLUTION ; EXTRACTION ; CO2 ; CELLULOSE ; MIXTURES
Funding ProjectNational Natural Science Foundation of China[22078324] ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences[IAGM-2019-A12] ; CAS Pioneer Hundred Talents Program ; K. C. Wong Education Foundation[GJTD-2018-04]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationNational Natural Science Foundation of China ; Innovation Academy for Green Manufacture, Chinese Academy of Sciences ; CAS Pioneer Hundred Talents Program ; K. C. Wong Education Foundation
WOS IDWOS:000686897700111
PublisherELSEVIER
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/50007
Collection中国科学院过程工程研究所
Corresponding AuthorWang, Hui
Affiliation1.Chinese Acad Sci, Beijing Key Lab Ion Liquids Clean Proc, CAS Key Lab Green Proc & Engn,Inst Proc Engn, State Key Lab Multiphase Complex Syst,Innovat Aca, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Coll Chem Engn, Beijing 100049, Peoples R China
3.Lulea Univ Technol, Div Energy Sci, Energy Engn, S-97187 Lulea, Sweden
Recommended Citation
GB/T 7714
Cao, Yingying,Wu, Zhixing,Zhang, Ying,et al. Screening of alternative solvent ionic liquids for artemisinin: COSMO-RS prediction and experimental verification[J]. JOURNAL OF MOLECULAR LIQUIDS,2021,338:10.
APA Cao, Yingying,Wu, Zhixing,Zhang, Ying,Liu, Yanrong,&Wang, Hui.(2021).Screening of alternative solvent ionic liquids for artemisinin: COSMO-RS prediction and experimental verification.JOURNAL OF MOLECULAR LIQUIDS,338,10.
MLA Cao, Yingying,et al."Screening of alternative solvent ionic liquids for artemisinin: COSMO-RS prediction and experimental verification".JOURNAL OF MOLECULAR LIQUIDS 338(2021):10.
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