Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles

Abstract

The development of quantitative structure-activity relationships for nanomaterials needs representation of molecular structure of extremely complex molecular systems. Obviously, various characteristics of nanomaterial could impact associated biochemical endpoints. Following features of TiO2 and ZnO nanoparticles (n=42) are considered here: (i) engineered size (nm); (ii) size in water suspension (nm); (iii) size in phosphate buffered saline (PBS, nm); (iv) concentration (mg/L); and (v) zeta potential (mV). The damage to cellular membranes (units/L) is selected as an endpoint. Quantitative features-activity relationships (QFARs) are calculated by the Monte Carlo technique for three distributions of data representing values associated with membrane damage into the training and validation sets. The obtained models are characterized by the following average statistics: 0.78<r(2)training<0.92 and 0.67<r(2)validation<0.83.

Keywords: Membrane damage; Monte Carlo method; Nanoparticle; QFAR; QSAR.