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Computational Toxicology pp 559–571Cite as

Chemoinformatic Approach to Assess Toxicity of Ionic Liquids

Part of the Methods in Molecular Biology book series (MIMB,volume 1800)

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.

Key words

  • Ionic liquids
  • Multivariable explorative technique
  • TRIC
  • Quantitative structure–activity relationship
  • Molecular descriptors

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Acknowledgments

This material is based on research funded by the National Science Center (Poland) (Grant No. UMO-2012/05/E/NZ7/01148).

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Authors and Affiliations

  1. Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdansk, Wita Stwosza 63, 80-308, Gdansk, Poland

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

Authors
  1. Anita Sosnowska
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  2. Anna Rybinska-Fryca
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  3. Maciej Barycki
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  4. Karolina Jagiello
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  5. Tomasz Puzyn
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Corresponding author

Correspondence to Tomasz Puzyn .

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Editors and Affiliations

  1. Dipartimento di Farmacia-Scienze del Farmaco, Università degli Studi di Bari Aldo Moro, Bari, Italy

    Prof. Orazio Nicolotti

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Sosnowska, A., Rybinska-Fryca, A., Barycki, M., Jagiello, K., Puzyn, T. (2018). Chemoinformatic Approach to Assess Toxicity of Ionic Liquids. In: Nicolotti, O. (eds) Computational Toxicology. Methods in Molecular Biology, vol 1800. Humana Press, New York, NY. https://doi.org/10.1007/978-1-4939-7899-1_26

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  • DOI: https://doi.org/10.1007/978-1-4939-7899-1_26

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