Parametrization of nanoparticles: development of full-particle nanodescriptors

K. Tämm; L. Sikk; J. Burk; R. Rallo; S. Pokhrel; L. Mädler; J. J. Scott-Fordsmand; P. Burk; T. Tamm

doi:10.1039/C6NR04376C

Parametrization of nanoparticles: development of full-particle nanodescriptors†

K. Tämm,*^a L. Sikk,^a J. Burk,^a R. Rallo,^b S. Pokhrel,^c L. Mädler,^c J. J. Scott-Fordsmand,^d P. Burk^a and T. Tamm^e

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* Corresponding authors

^a Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia
E-mail: karu@ut.ee

^b Departament d'Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Av. Paisos Catalans 26, Tarragona 43007, Spain

^c Foundation Institute of Materials Science (IWT), Department of Production Engineering, University of Bremen, Germany

^d Aarhus University, Dept Bioscience, Vejlsøvej 25, PO Box 314, 8600 Silkeborg, Denmark

^e Institute of Technology, University of Tartu, Nooruse 1, Tartu 50411, Estonia

Abstract

While metal oxide nanoparticles (NPs) are one of the most commonly used nanomaterials, the theoretical models used to analyze and predict their behavior have been mostly based on just the chemical composition or the extrapolation from small metal oxide clusters’ calculations. In this study, a set of novel, theoretical full-particle descriptors for modeling, grouping or read-across of metal oxide NP properties and biological activity was developed based on the force-field calculation of the potential energies of whole NPs. The capability of these nanodescriptors to group the nanomaterials acoording to their biological activity was demonstrated by Principal Component Analysis (PCA). The grouping provided by the PCA approach was found to be in good accordance with the algal growth inhibition data of well characterized nanoparticles, synthesized and measured inside the consortia of the EU 7FP framework MODERN project.

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DOI: https://doi.org/10.1039/C6NR04376C
Article type: Paper
Submitted: 31 May 2016
Accepted: 08 Aug 2016
First published: 09 Aug 2016

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Nanoscale, 2016,8, 16243-16250

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Parametrization of nanoparticles: development of full-particle nanodescriptors

K. Tämm, L. Sikk, J. Burk, R. Rallo, S. Pokhrel, L. Mädler, J. J. Scott-Fordsmand, P. Burk and T. Tamm, Nanoscale, 2016, 8, 16243 DOI: 10.1039/C6NR04376C

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Parametrization of nanoparticles: development of full-particle nanodescriptors†

Abstract

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Parametrization of nanoparticles: development of full-particle nanodescriptors

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