QNAR modeling of cytotoxicity of mixing nano-TiO2 and heavy metals

Abstract

The Quantitative Structure-Activity Relationship (QSAR) has been used to investigate organic mixtures but QSAR in the nanomaterial field (QNAR) is still new. Toxicity is a result of the interaction of many substances. QNAR research focuses on a single nanomaterial in the long-term. It is difficult to find an appropriate descriptor to build a model due to the complexity of the mixture. Here, we attempt to build a QNAR model to predict cell viability for HK-2 cells exposed to a mixture containing nano-TiO2 and heavy metals. HK-2 cells were exposed to four groups of mixtures containing heavy-metals and nanomaterials and CCK8 was added to obtain the number of living cells. At the same time, ROS was investigated to study this mechanism. Each descriptor of the components and mixtures were obtained using the formula Dmix=∑i=1nDixi respectively. We used the Multiple Partial Least Squares Regression (PLS) and Random Forest Regression (RF) to build a QNAR model. Both models reliably predict and assess viability of HK-2 cells exposed to the mixture. The RF model showed greater stability and higher precision in toxicity predictability and can be applied to environmental nano-toxicology.

Keywords

• QNAR
• Descriptors
• RF
• PLS
• Viability