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Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity

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Abstract

Predictive toxicology using chemometric tools can be very useful in order to fill the data gaps for ionic liquids (ILs) with limited available experimental toxicity information, in view of their growing industrial uses. Though originally promoted as green chemicals, ILs have now been shown to possess considerable toxicity against different ecological endpoints. Against this background, quantitative structure-activity relationship (QSAR) models have been developed here for the toxicity of ILs against the green algae Scenedesmus vacuolatus using computed descriptors with definite physicochemical meaning. The final models emerged from E-state indices, extended topochemical atom (ETA) indices and quantum topological molecular similarity (QTMS) indices. The developed partial least squares models support the established mechanism of toxicity of ionic liquids in terms of a surfactant action of cations and chaotropic action of anions. The models have been developed within the guidelines of the Organization of Economic Co-operation and Development (OECD) for regulatory QSAR models, and they have been validated both internally and externally using multiple strategies and also tested for applicability domain. A preliminary attempt has also been made, for the first time, to develop interspecies quantitative toxicity-toxicity relationship (QTTR) models for the algal toxicity of ILs with Daphnia toxicity, which should be interesting while predicting toxicity of ILs for an endpoint when the data for the other are available.

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Acknowledgments

KR thanks the European Commission for a Marie Curie International Incoming Fellowship (ECZ IONTOX). RND thanks CSIR, New Delhi, for a Senior Research Fellowship.

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The authors declare no conflict of interest.

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Authors and Affiliations

  1. Manchester Institute of Biotechnology, 131 Princess Street, Manchester, M1 7DN, Great Britain, UK

    Kunal Roy & Paul L. A. Popelier

  2. Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata, 700 032, India

    Kunal Roy & Rudra Narayan Das

Authors
  1. Kunal Roy
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  2. Rudra Narayan Das
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  3. Paul L. A. Popelier
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Correspondence to Kunal Roy or Paul L. A. Popelier.

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Responsible editor: Michael Matthies

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Roy, K., Das, R.N. & Popelier, P.L.A. Predictive QSAR modelling of algal toxicity of ionic liquids and its interspecies correlation with Daphnia toxicity. Environ Sci Pollut Res 22, 6634–6641 (2015). https://doi.org/10.1007/s11356-014-3845-0

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