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Nanomaterials 2018, 8(4), 243; https://doi.org/10.3390/nano8040243

Towards the Development of Global Nano-Quantitative Structure–Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles

1
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Science, IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, 20156 Milano, Italy
2
Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS 39217, USA
3
Department of Computer Science, Dartmouth College, Hanover, NH 03755, USA
*
Author to whom correspondence should be addressed.
Received: 13 March 2018 / Revised: 12 April 2018 / Accepted: 12 April 2018 / Published: 15 April 2018
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Abstract

Zeta potential indirectly reflects a charge of the surface of nanoparticles in solutions and could be used to represent the stability of the colloidal solution. As processes of synthesis, testing and evaluation of new nanomaterials are expensive and time-consuming, so it would be helpful to estimate an approximate range of properties for untested nanomaterials using computational modeling. We collected the largest dataset of zeta potential measurements of bare metal oxide nanoparticles in water (87 data points). The dataset was used to develop quantitative structure–property relationship (QSPR) models. Essential features of nanoparticles were represented using a modified simplified molecular input line entry system (SMILES). SMILES strings reflected the size-dependent behavior of zeta potentials, as the considered quasi-SMILES modification included information about both chemical composition and the size of the nanoparticles. Three mathematical models were generated using the Monte Carlo method, and their statistical quality was evaluated (R2 for the training set varied from 0.71 to 0.87; for the validation set, from 0.67 to 0.82; root mean square errors for both training and validation sets ranged from 11.3 to 17.2 mV). The developed models were analyzed and linked to aggregation effects in aqueous solutions. View Full-Text
Keywords: zeta potential; QSPR; nano-QSPR; modeling; metal oxide nanoparticles; quasi-SMILES; CORAL; descriptors zeta potential; QSPR; nano-QSPR; modeling; metal oxide nanoparticles; quasi-SMILES; CORAL; descriptors
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Toropov, A.A.; Sizochenko, N.; Toropova, A.P.; Leszczynski, J. Towards the Development of Global Nano-Quantitative Structure–Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles. Nanomaterials 2018, 8, 243.

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