Chemoinformatic approach to assess toxicity of ionic liquids

Anita Sosnowska , Anna Rybińska-Fryca , Maciej Barycki , Karolina Jagiełło , Tomasz Puzyn


Chemoinformatic methods, such as multivariable explorative techniques and quantitative structure–activity relationship (QSAR) modeling, allow for discovering relationships between the activity and the structure of chemical compounds. These techniques can be applied, as preliminary screening methods for designing and/or selecting new compounds with defined activity. Here we describe step by step how to preliminarily screen ionic liquids (a set of 13 ILs) and assess their cytotoxic activity against leukemia cell line IPC-81 as well as ILs’ potential to inhibit acetylcholinesterase enzyme using the TRIC method (toxicity ranking index of cations) combined with the QSAR approach.
Author Anita Sosnowska (FCh / DEChR / LECh)
Anita Sosnowska,,
- Laboratory of Environmental Chemometrics
, Anna Rybińska-Fryca (FCh / DEChR / LECh)
Anna Rybińska-Fryca,,
- Laboratory of Environmental Chemometrics
, Maciej Barycki (FCh / DEChR / LECh)
Maciej Barycki ,,
- Laboratory of Environmental Chemometrics
, Karolina Jagiełło (FCh / DEChR / LECh)
Karolina Jagiełło,,
- Laboratory of Environmental Chemometrics
, Tomasz Puzyn (FCh / DEChR / LECh)
Tomasz Puzyn,,
- Laboratory of Environmental Chemometrics
Publication size in sheets0.6
Book Nicolotti Orazio (eds.): Computational toxicology: methods and protocols, Methods in Molecular Biology, no. 1800, 2018, Humana Press, ISBN 978-1-4939-7898-4, [ 978-1-4939-7899-1], 587 p., DOI:10.1007/978-1-4939-7899-1
Keywords in Englishionic liquids, multivariable explorative technique, TRIC, quantitative structure-activity relationship, molecular descriptors
Languageen angielski
Score (nominal)0
ScoreMinisterial score = 5.0, BookChapterNotSeriesMainLanguages
Publication indicators WoS Citations = 0
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