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Development of a novel in silico model of zeta potential for metal oxide nanoparticles: a nano-QSPR approach by Ewelina Wyrzykowska; Alicja Mikolajczyk; Celina Sikorska; Tomasz Puzyn is a Materials Science article available to read on EtoBox.

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Once released into the aquatic environment, nanoparticles (NPs) are expected to interact (e.g. dissolve, agglomerate/aggregate, settle), with important consequences for NP fate and toxicity. A clear understanding of how internal and environmental factors influence the NP toxicity and fate in the environment is still in its infancy. In this study, a quantitative structure-property relationship (QSPR) approach was employed to systematically explore factors that affect surface charge (zeta potential) under environmentally realistic conditions. The nano-QSPR model developed with multiple linear regression (MLR) was characterized by high robustness [Formula: see text] and external predictivity [Formula: see text] The results clearly showed that zeta potential values varied markedly as functions of the ionic radius of the metal atom in the metal oxides, confirming that agglomeration and the extent of release of free MexOy largely depend on their intrinsic properties. A developed nano-QSPR model was successfully applied to predict zeta potential in an ionized solution of NPs for which experimentally determined values of response have been unavailable. Hence, the application of our model i

Who reads Development of a novel in silico model of zeta potential for metal oxide nanoparticles: a nano-QSPR approach?

Author

Ewelina Wyrzykowska; Alicja Mikolajczyk; Celina Sikorska; Tomasz Puzyn

Publisher

IOP Publishing

Published

2016

Language

EN

Field

Materials Science (Physical Sciences)