Mathematical modeling of cytotoxicity of metal oxide nanoparticles using the index of ideality correlation criteria

Several types of metal oxide nanoparticles (MO-NPs) are often utilized as one of the novel class of materials in the pharmaceutical industry and human health. The wide use of MO-NPs forces an enhanced understanding of their potential impact on human health and the environment. The research aims to investigate and develop a nano-QFAR (nano-quantitative feature activity relationship) model applying the quasi-SMILES such as cell line, assay, time exposition, concentration, nanoparticles size and metal oxide type for prediction of cell viability (%) of MO-NPs. The total set of 83 quasi-SMILES of MO-NPs divided into training, validation and test sets randomly three times. The statistical model results based on the balance of correlation target function (TF1) and index of ideality correlation target function (TF2) and the Monte Carlo optimization were compared. The comparison of two target function results indicated that TF2 improves the predictability of models. The significance of various eclectic features of both increase and decrease of cell viability (%) is provided. Mechanistic interpretation of significant factors for the model are proposed as well. The sufficient statistical quality of three nano-QFAR models based on TF2 reveals that the developed models can be efficiency for predictions of the cell viability (%) of MO-NPs. (C) 2019 Elsevier Ltd. All rights reserved.