A review of recent advances towards the development of QSAR models for toxicity assessment of ionic liquids

被引：75

作者：

Abramenko, Natalia ^{[1
,2
]}

Kustov, Leonid ^{[1
,3
]}

Metelytsia, Larysa ^{[4
]}

Kovalishyn, Vasyl ^{[4
]}

Tetko, Igor ^{[5
]}

Peijnenburg, Willie ^{[6
,7
]}

机构：

[1] Russian Acad Sci, ND Zelinsky Inst Organ Chem, Leninsky Prospect 47, Moscow 119991, Russia

[2] RAS, N Severtsov Inst Ecol & Evolut, Moscow, Russia

[3] Natl Univ Sci & Technol MISiS, Leninsky Prosp 4, Moscow, Russia

[4] Natl Acad Sci Ukraine, Inst Bioorgan Chem & Petrochem, 1 Murmanska St, UA-02660 Kiev, Ukraine

[5] BIGCHEM GmbH, Helmholtz Zentrum Munchen, German Res Ctr Environm Hlth GmbH, Inst Struct Biol, Ingolstadter Landstr 1,B 60w, D-85764 Neuherberg, Germany

[6] Leiden Univ, Inst Environm Sci CML, POB 9518, NL-2300 RA Leiden, Netherlands

[7] Natl Inst Publ Hlth & Environm, Ctr Safety Subst & Prod, POB 1, NL-3720 BA Bilthoven, Netherlands

来源：

JOURNAL OF HAZARDOUS MATERIALS | 2020年 / 384卷

关键词：

Ionic liquids; Computational toxicology; Hazard assessment; Green solvents; QSAR; RAT-CELL-LINE; FUNCTIONALIZED SIDE-CHAINS; VIBRIO-FISCHERI; ANTIMICROBIAL ACTIVITIES; IN-SILICO; GREEN-ALGAE; ACETYLCHOLINESTERASE ENZYME; ANTIBACTERIAL ACTIVITY; STAPHYLOCOCCUS-AUREUS; AQUATIC ORGANISMS;

D O I：

10.1016/j.jhazmat.2019.121429

中图分类号：

X [环境科学、安全科学];

学科分类号：

08 ; 0830 ;

摘要：

center dot Ionic liquids (Its) are considered as an alternative to traditional organic solvents due to their unique physical and chemical properties. On the one hand, they have promising solvating characteristics, on the other hand, they are considered as environmentally friendly "green" solvents. Recent studies of ILs toxicity however questioned the safety of ILs. center dot Assessment of the toxicity of ILs based on laboratory testing is time-consuming and requires significant resources. Complementing this task by applying computational methods is an option for filling data gaps and allows predicting the toxicity of ILs that lack experimental data. Development and application of quantitative structure activity relationships (QSARs) for innovative design of safe-by-design Its became recently a research priority. In this review, we summarize the current knowledge on development of in silico models in predicting and classifying the hazards of ILs. In addition, we discuss biodegradability of ILs and assessment of mechanisms of toxicity of ILs based on the reported models.

引用

页数：14

共 142 条

[1] Assessment of cytotoxicity of choline chloride-based natural deep eutectic solvents against human HEK-293 cells: A QSAR analysis [J].