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Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides

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Abstract

Systematization of knowledge on nanomaterials has become a necessity with the fast growth of applications of these species. Building up predictive models that describe properties (both beneficial and hazardous) of nanomaterials is vital for computational sciences. Classic quantitative structure– property/activity relationships (QSPR/QSAR) are not suitable for investigating nanomaterials because of the complexity of their molecular architecture. However, some characteristics such as size, concentration, and exposure time can influence endpoints (beneficial or hazardous) related to nanoparticles and they can therefore be involved in building a model. Application of the optimal descriptors calculated with the so-called correlation weights of various concentrations and different exposure times are suggested in order to build up a predictive model for cell membrane damage caused by a series of nano metal-oxides. The numerical data on correlation weights are calculated by the Monte Carlo method. The obtained results are in good agreement with the experimental data.

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Acknowledgments

The authors are grateful to the EC FP7 project NanoPUZZLES (Project Reference: 309837) and EU FP7 project PreNanoTox (contract 309666). D.L. and J.L. acknowledge support from the National Science Foundation (NSF/CREST HRD-0833178). The authors also express their gratitude to Dr. L. Cappellini, Dr. G. Bianchi and Dr. R. Bagnati for valuable consultations on the computer science.

Conflict of interest

The authors declare that there are no conflicts of interest.

Author information

Authors and Affiliations

  1. IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milan, Italy

    Alla P. Toropova, Andrey A. Toropov & Emilio Benfenati

  2. Department of Physiology and Pharmacology Faculty of Medicine, Tel Aviv University, 69978, Tel Aviv, Israel

    Rafi Korenstein

  3. Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch St, Jackson, MS, 39217-0510, USA

    Danuta Leszczynska

  4. Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, P.O. Box 17910, 1400 J. R. Lynch Street, Jackson, MS, 39217, USA

    Jerzy Leszczynski

Authors
  1. Alla P. Toropova
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  2. Andrey A. Toropov
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  3. Emilio Benfenati
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  4. Rafi Korenstein
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  5. Danuta Leszczynska
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  6. Jerzy Leszczynski
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Corresponding author

Correspondence to Andrey A. Toropov.

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Responsible editor: Michael Matthies

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Toropova, A.P., Toropov, A.A., Benfenati, E. et al. Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides. Environ Sci Pollut Res 22, 745–757 (2015). https://doi.org/10.1007/s11356-014-3566-4

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  • DOI: https://doi.org/10.1007/s11356-014-3566-4

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