Development of theoretical descriptors for cytotoxicity evaluation of metallic nanoparticles

TL;DR

This paper develops theoretical descriptors based on first principles calculations to evaluate the biochemical activity and cytotoxicity of metallic nanoparticles, considering various models and nanoparticle properties.

Contribution

It introduces new descriptors for metallic nanoparticle activity derived from first principles calculations, accounting for size, shape, and model diversity.

Findings

Energy dependence varies with nanoparticle model

Descriptors incorporate size and shape effects

Multiple models improve activity prediction accuracy

Abstract

Motivated by the recent development of quantitative structure-activity relationship (QSAR) methods in the area of nanotoxicology, we proposed an approach to develop additional descriptors based on results of first principles calculations. For evaluation of the biochemical activity of metallic nanoparticles, we consider two processes: ion extraction from the surface of a specimen to aqueous media and water dissociation on the surface. We performed calculations for a set of metals (Al, Fe, Cu, Ag, Au, Pt). Taking into account the diversity of atomic structures of real metallic nanoparticles, we performed calculations for different models such as (001) and (111) surfaces, nanorods, and two different cubic nanoparticles of 0.6 and 0.3 nm size. Significant energy dependence of the processes from the selected model of nanoparticle suggests that for the correct description we should combine the calculations for the several representative models. In addition to the descriptors of chemical activity of the metallic nanoparticles for the two studied processes, we propose descriptors for taking into account the dependence of chemical activity from the size and shape of nanoparticles. Routes to minimization of computational costs for these calculations are also discussed.