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Abramenko, N.* ; Kustov, L.* ; Metelytsia, L.* ; Kovalishyn, V.* ; Tetko, I.V. ; Peijnenburg, W.*

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

J. Hazard. Mater. 384:121429 (2020)
Postprint DOI PMC
Open Access Green
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.
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Publikationstyp Artikel: Journalartikel
Dokumenttyp Review
Korrespondenzautor
Schlagwörter 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; Staphylococcus-aureus; Aquatic Organisms; Daphnia-magna
ISSN (print) / ISBN 0304-3894
e-ISSN 1873-3336
Zeitschrift Journal of Hazardous Materials
Quellenangaben Band: 384, Heft: , Seiten: , Artikelnummer: 121429 Supplement: ,
Verlag Elsevier
Verlagsort Radarweg 29, 1043 Nx Amsterdam, Netherlands
Nichtpatentliteratur Publikationen
Begutachtungsstatus Peer reviewed
Institut(e) Institute of Structural Biology (STB)