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

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