Toxicologial Evaluation of Pristine MXene, PolyPyrrole Functionalized MXene, and MXene-Graphene Hybrids Using Cellular and Computational Models

Abstract

Background: MXenes and Graphene possess outstanding physicochemical properties (thermal stability, electrical conductivity). They have strong application potential in biosensors, conductive ink, and EMI shielding. Challenge: Current (nano)particle regulations present critical gaps, particularly in human health risk assessment. There is a growing need for Safe by Design (SbD) aligned evaluation strategies. Aim: Implementing NAMs (in vitro and in silico) to replace animal testing and effectively bridge the in vitro-in vivo gap in safety assessments. Approach: Step-1 SbD was implemented via chemical hazard identification. In vitro NAMs (static and dynamic 3D spheroids) were compared with 2D cultures in a multi-tiered approach integrating toxicological profiles with predictive in silico models for mechanistic cellular analysis. Impact: Enables SbD-driven, animal-free predictive toxicology by integrating advanced 3D NAMs with in silico mechanistic modeling.