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Open AccessFeature PaperArticle

Modeling of Interactions between the Zebrafish Hatching Enzyme ZHE1 and A Series of Metal Oxide Nanoparticles: Nano-QSAR and Causal Analysis of Inactivation Mechanisms

1
Interdisciplinary Center for Nanotoxicity, Department of Chemistry, Physics and Atmospheric Sciences, Jackson State University, Jackson, MS 39217, USA
2
Department of Civil and Environmental Engineering, Jackson State University, Jackson, MS 39217, USA
*
Author to whom correspondence should be addressed.
Nanomaterials 2017, 7(10), 330; https://doi.org/10.3390/nano7100330
Received: 19 September 2017 / Revised: 12 October 2017 / Accepted: 12 October 2017 / Published: 16 October 2017
(This article belongs to the Special Issue Experimental Nanosciences, Computational Chemistry, and Data Analysis)
The quantitative relationships between the activity of zebrafish ZHE1 enzyme and a series of experimental and physicochemical features of 24 metal oxide nanoparticles were revealed. Vital characteristics of the nanoparticles’ structure were reflected using both experimental and theoretical descriptors. The developed quantitative structure–activity relationship model for nanoparticles (nano-QSAR) was capable of predicting the enzyme inactivation based on four descriptors: the hydrodynamic radius, mass density, the Wigner–Seitz radius, and the covalent index. The nano-QSAR model was calculated using the non-linear regression tree M5P algorithm. The developed model is characterized by high robustness R2bagging = 0.90 and external predictivity Q2EXT = 0.93. This model is in agreement with modern theories of aquatic toxicity. Dissolution and size-dependent characteristics are among the key driving forces for enzyme inactivation. It was proven that ZnO, CuO, Cr2O3, and NiO nanoparticles demonstrated strong inhibitory effects because of their solubility. The proposed approach could be used as a non-experimental alternative to animal testing. Additionally, methods of causal discovery were applied to shed light on the mechanisms and modes of action. View Full-Text
Keywords: molecular descriptors; liquid drop model; QSAR; toxicity; metal oxide nanoparticles; regression tree; zebrafish; causality molecular descriptors; liquid drop model; QSAR; toxicity; metal oxide nanoparticles; regression tree; zebrafish; causality
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Sizochenko, N.; Leszczynska, D.; Leszczynski, J. Modeling of Interactions between the Zebrafish Hatching Enzyme ZHE1 and A Series of Metal Oxide Nanoparticles: Nano-QSAR and Causal Analysis of Inactivation Mechanisms. Nanomaterials 2017, 7, 330.

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