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.

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

PAPA, ESTER;
2015-01-01

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.
2015
www.tandf.co.uk/journals/titles/1062936x.html
cytotoxicity; in silico models; membrane disruption; QSAR; TiO2 nanoparticles; ZnO nanoparticles
Papa, Ester; Doucet, J. P.; Doucet Panaye, A.
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11383/2024130
 Attenzione

Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo

Citazioni
  • ???jsp.display-item.citation.pmc??? 4
  • Scopus 31
  • ???jsp.display-item.citation.isi??? 29
social impact