New insights into multi-endpoint toxicological profiles and potential molecular mechanisms for display-related organic light-emitting/modulating materials

Display-related organic light-emitting/modulating materials (DOLMs) are increasingly detected in the environment, raising growing health concerns. However, toxicological data remain available for only a limited number of DOLMs, and their toxicity and underlying mechanisms remain insufficiently characterized, impeding accurate hazard assessment. This study presents the first systematic computational toxicity assessment of 1838 DOLMs by integrating network toxicology and molecular docking approaches. Based on the toxicity assessment of all 1838 DOLMs, six priority endpoints were identified: cardiotoxicity, nephrotoxicity, hepatotoxicity, respiratory toxicity, mitochondrial toxicity, and eye irritation toxicity using three platforms. A total of 39 hub DOLMs and 20 hub targets (12 targets were shared among five toxicity endpoints, and nine were associated with eye irritation, with MMP2 being the overlapping target) were identified across the six toxicity endpoints, suggesting possible shared molecular mechanisms across multiple toxicities. Functional enrichment analysis suggested that these candidate targets primarily participate in key biological processes such as response to xenobiotic stimulus, negative regulation of apoptotic process, with critical signaling pathways including AGE-RAGE, FoxO, PI3K-AKT, MAPK, and HIF-1. Molecular docking results exhibited good binding affinity between most hub DOLMs and hub targets, thereby supporting their potential roles in six toxicity endpoints. Collectively, this study establishes a crucial computational framework for elucidating the potential molecular mechanism underlying DOLM-induced toxicities and offers an efficient strategy for the hazard assessment of emerging pollutants.