Linear and non-linear modelling of the cytotoxicity of TiO2 and ZnO nanoparticles by empirical descriptors

SAR and QSAR in Environmental Research
Ester PapaA Doucet-Panaye

Abstract

Titanium oxide (TiO2) and zinc oxide (ZnO) nanoparticles are among the most widely used in different applications in daily life. In this study, local regression and classification models were developed for a set of ZnO and TiO2 nanoparticles tested at different concentrations for their ability to disrupt the lipid membrane in cells. Different regression techniques were applied and compared by checking the robustness of the models and their external predictive ability. Additionally, a simple classification model was developed, which predicts the potential for disruption of the studied nanoparticles with good accuracy (overall accuracy, specificity, and sensitivity >80%) on the basis of two empirical descriptors. The present study demonstrates that empirical descriptors, such as experimentally determined size and tested concentrations, are relevant to modelling the activity of nanoparticles. This information may be useful to screen the potential for harmful effect of nanoparticles in different experimental conditions and to optimize the design of toxicological tests. Results from the present study are useful to support and refine the future application of in silico tools to nanoparticles, for research and regulatory purposes.

References

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Citations

Mar 9, 2017·SAR and QSAR in Environmental Research·A Kumar, S Chauhan
Jun 13, 2017·SAR and QSAR in Environmental Research·J P DoucetJ Devillers
May 24, 2019·Molecular Informatics·J P DoucetE Papa
Feb 27, 2020·Nanotoxicology·Irini FurxhiCraig A Poland
Dec 15, 2019·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Andrey A BuglakBoris B Dzantiev
Jul 15, 2017·International Journal of Molecular Sciences·Guangchao ChenMartina G Vijver
Jan 16, 2020·Nanomaterials·Irini FurxhiCraig A Poland
Jun 28, 2017·Chemical Research in Toxicology·D W Boukhvalov, T H Yoon

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Methods Mentioned

BETA
PCA

Software Mentioned

QSARINS
CORAL
MATLAB
Caret
Cran
GRNN
SCAN
REACH
R
WEKA

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