Study of the Toxicity Factor for Engineered Nanomaterials Utilizing Density Functional Theory of a Novel Quantum Approach for Biological and Environmental Safety.

Abstract: The rapid proliferation of engineered nanomaterials (ENMs) across industrial,biomedical, and environmental applications has raised critical concerns regarding theirpotential toxicity and ecological impact. Conventional nanotoxicity assessment approachesrely heavily on empirical assays, which are time-consuming, system-specific, and poorlytransferable across nanomaterial classes. In this Abstract, we introduce a Density FunctionalTheory–Based Toxicity Index (DFT-TI), a unified, physics-informed metric thatquantitatively links the electronic structure of ENMs to their intrinsic toxic potential. Theproposed index integrates key quantum-mechanical descriptors, including band gap energy,Fermi level alignment, surface reactivity, charge transfer capability, and reactive oxygenspecies (ROS) generation propensity. By establishing a direct connection between nanoscaleelectronic properties and biological/environmental interactions, this framework enablespredictive, material-agnostic toxicity screening before synthesis. The DFT-TI provides afoundational step toward theory-driven nanotoxicology, safe-by-design nanomaterials, andregulatory pre-assessment of emerging nanotechnologies.