Chemoinformatic Approach to Assess Toxicity of Ionic Liquids

Anita Sosnowska; Anna Rybinska-Fryca; Maciej Barycki; Karolina Jagiello; Tomasz Puzyn

doi:10.1007/978-1-4939-7899-1_26

Chemoinformatic Approach to Assess Toxicity of Ionic Liquids

Methods Mol Biol. 2018:1800:559-571. doi: 10.1007/978-1-4939-7899-1_26.

Authors

Anita Sosnowska¹, Anna Rybinska-Fryca¹, Maciej Barycki¹, Karolina Jagiello¹, Tomasz Puzyn²

Affiliations

¹ Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland.
² Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland. t.puzyn@qsar.eu.org.

PMID: 29934911
DOI: 10.1007/978-1-4939-7899-1_26

Abstract

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.

Keywords: Ionic liquids; Molecular descriptors; Multivariable explorative technique; Quantitative structure–activity relationship; TRIC.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Computational Biology / methods*
Drug Discovery / methods
Ionic Liquids / chemistry*
Quantitative Structure-Activity Relationship
Toxicity Tests*
Toxicology / methods*

Substances

Ionic Liquids