A theoretical framework for predicting the oxidative stress potential of oxide nanoparticles

Abstract In this paper we propose a theoretical model that predicts the oxidative stress potential of oxide nanoparticles by looking at the ability of these materials to perturb the intracellular redox state. The model uses reactivity descriptors to build the energy band structure of oxide nanoparticles, assuming a particle diameter larger than 20–30 nm and no surface states in the band gap, and predicts their ability to induce an oxidative stress by comparing the redox potentials of relevant intracellular reactions with the oxides' energy structure. Nanoparticles displaying band energy values comparable with redox potentials of antioxidants or radical formation reactions have the ability to cause an oxidative stress and a cytotoxic response in vitro. We discuss the model's predictions for six relevant oxide nanoparticles (TiO2, CuO, ZnO, FeO, Fe2O3, Fe3O4) with literature in vitro studies and calculate the energy structure for 64 additional oxide nanomaterials. Such a framework would guide the development of more rational and efficient screening strategies avoiding random or exhaustive testing of new nanomaterials.

[1]  David S. Ginley,et al.  Prediction of Flatband Potentials at Semiconductor‐Electrolyte Interfaces from Atomic Electronegativities , 1978 .

[2]  Matthew J Dalby,et al.  The influence of transferrin stabilised magnetic nanoparticles on human dermal fibroblasts in culture. , 2004, International journal of pharmaceutics.

[3]  T. Xia,et al.  Toxic Potential of Materials at the Nanolevel , 2006, Science.

[4]  G. Lowry,et al.  Towards a definition of inorganic nanoparticles from an environmental, health and safety perspective. , 2009, Nature nanotechnology.

[5]  A. Congiu Castellano,et al.  Cell-metal interaction studied by cytotoxic and FT-IR spectroscopic methods. , 2003, Environmental toxicology and pharmacology.

[6]  M. Wiesner,et al.  Chemical stability of metallic nanoparticles: a parameter controlling their potential cellular toxicity in vitro. , 2009, Environmental pollution.

[7]  Ladislav Kavan,et al.  ELECTROCHEMICAL AND PHOTOELECTROCHEMICAL INVESTIGATION OF SINGLE-CRYSTAL ANATASE , 1996 .

[8]  Vicki Stone,et al.  Research priorities to advance eco-responsible nanotechnology. , 2009, ACS nano.

[9]  Mark R Wiesner,et al.  In vitro interactions between DMSA-coated maghemite nanoparticles and human fibroblasts: A physicochemical and cyto-genotoxical study. , 2006, Environmental science & technology.

[10]  Armand Masion,et al.  Relation between the redox state of iron-based nanoparticles and their cytotoxicity toward Escherichia coli. , 2008, Environmental science & technology.

[11]  H. Hilal,et al.  Thermodynamic correlations and band gap calculations in metal oxides , 2004 .

[12]  Sara Linse,et al.  Understanding the nanoparticle–protein corona using methods to quantify exchange rates and affinities of proteins for nanoparticles , 2007, Proceedings of the National Academy of Sciences.

[13]  Vincent Castranova,et al.  Iron oxide nanoparticles induce human microvascular endothelial cell permeability through reactive oxygen species production and microtubule remodeling , 2009, Particle and Fibre Toxicology.

[14]  M. Diebold,et al.  PHOTOCATALYTIC PROPERTIES OF TITANIUM DIOXIDE , 1999 .

[15]  T. Hanawa,et al.  Cytotoxicities of oxides, phosphates and sulphides of metals. , 1992, Biomaterials.

[16]  Benjamin Gilbert,et al.  Comparison of the mechanism of toxicity of zinc oxide and cerium oxide nanoparticles based on dissolution and oxidative stress properties. , 2008, ACS nano.

[17]  H. Karlsson,et al.  Copper oxide nanoparticles are highly toxic: a comparison between metal oxide nanoparticles and carbon nanotubes. , 2008, Chemical research in toxicology.

[18]  Challa S. S. R. Kumar,et al.  Nanomaterials : toxicity, health and environmental issues , 2006 .

[19]  S. Cormier,et al.  Copper oxide nanoparticles induce oxidative stress and cytotoxicity in airway epithelial cells. , 2009, Toxicology in vitro : an international journal published in association with BIBRA.

[20]  François Huaux,et al.  Influence of particle surface area on the toxicity of insoluble manganese dioxide dusts , 1997, Archives of Toxicology.

[21]  M. Scheffler,et al.  Surface electronic structure of the Fe3O4(100) : Evidence of a half-metal to metal transition , 2005 .

[22]  Vicki Stone,et al.  Identification of the mechanisms that drive the toxicity of TiO2 particulates: the contribution of physicochemical characteristics , 2009, Particle and Fibre Toxicology.

[23]  Lih-Yuan Lin,et al.  Germanium oxide inhibits the transition from G2 to M phase of CHO cells. , 2002, Chemico-biological interactions.

[24]  Yong Xu,et al.  The absolute energy positions of conduction and valence bands of selected semiconducting minerals , 2000 .

[25]  D. Astruc,et al.  Gold nanoparticles: assembly, supramolecular chemistry, quantum-size-related properties, and applications toward biology, catalysis, and nanotechnology. , 2004, Chemical reviews.

[26]  Aaron Wold,et al.  Photocatalytic properties of titanium dioxide (TiO2) , 1993 .

[27]  W. M. Haynes.  CRC Handbook of Chemistry and Physics , 1990 .

[28]  C. Marcel,et al.  Degenerate semiconductors in the light of electronegativity and chemical hardness , 2001 .

[29]  Robert G. Parr,et al.  Density Functional Theory of Electronic Structure , 1996 .

[30]  M. Fontecave,et al.  Iron and activated oxygen species in biology: The basic chemistry , 1999, Biometals.

[31]  C. Louis,et al.  The effect of gold particle size on AuAu bond length and reactivity toward oxygen in supported catalysts , 2006 .