Abstract

Modern toxicology is experiencing a major paradigm shift driven by the demand for efficient chemical safety assessment and the ethical and economic limits of animal testing. In silico toxicology, understood as the use of computational tools and computer-based simulations to predict and analyze toxic effects, has become a core element of this transformation. By enabling rapid, cost-effective, and mechanistically based hazard assessment, computational approaches bridge science, industry, and regulation. This development echoes the idea of “heartbroken toxicology”, where the scientific, industrial, and regulatory domains have grown apart. In silico methods offer a way to reconnect these dimensions and foster a shared framework for decision-making. This narrative review summarizes current advances, methodological foundations, and key challenges of in silico toxicology, emphasizing its expanding role in regulatory and industrial contexts and the need for harmonized validation, standardization, and education to secure its place as a cornerstone of 21st-century toxicology.