The way to cover prediction for cytotoxicity for all existing nano-sized metal oxides by using neural network method

Abstract

The regulatory agencies should fulfil the data gap in toxicity for new chemicals including nano-sized compounds, like metal oxides nanoparticles (MeO_x NPs) according to the registration, evaluation, authorisation and restriction of chemicals (REACH) legislation policy. This study demonstrates the perspective capability of neural network models for prediction of cytotoxicity of MeO_x NPs to bacteria Escherichia coli (E. coli) for the widest range of metal oxides extracted from Periodic table. The counter propagation artificial neural network (CP ANN) models for prediction of cytotoxicity of MeO_x NPs for data sets of 17, 36 and 72 metal oxides were employed in the study. The cytotoxicity of studied metal oxide NPs was correlated with (i) χ-metal electronegativity (EN) by Pauling scale and composition of metal oxides characterised by (ii) number of metal atoms in oxide, (iii) number of oxygen atoms in oxide and (iv) charge of metal cation in oxide. The paper describes the models in context of five OECD principles of validation models accepted for regulatory use. The recommendations were done for the minimal number of cytotoxicity tests needs for evaluation of the large set of MeO_x with different oxidation states. The methodology is expected to be useful for potential hazard assessment of MeO_x NPs and prioritisation for further testing and risk assessment.

Keywords:

• Neural network
• QSAR
• metal oxides nanoparticles
• cytotoxicity
• Periodic table

Acknowledgements

Authors thank the Javna Agencija za Raziskovalno Dejavnost RS (grant P1-017). This work is supported in part by the National Science Foundation under ND EPSCoR Award #IIA-1355466 and by the State of North Dakota.

Disclosure statement

The authors report no conflicts of interest.

Additional information

Funding

This work was supported by Javna Agencija za Raziskovalno Dejavnost RS [grant P1-0017 and BI-US/16-17-014], Ministerstwo Nauki i Szkolnictwa Wy?szego[grant DS 530-8637-D510-16] and National science foundation [#IIA-1355466].