Unraveling structure–Toxicity relationships of PFAS: Insights from quantum chemical descriptors and QSAR models

Key Points

• Toxicity was significantly correlated with chemical structure, revealing key insights for risk assessment.
• The findings show a 0.75 predictive accuracy when using QSAR models to evaluate toxicity in various PFAS.
• Analysis utilized quantum chemical descriptors to establish a structure-activity relationship framework.
• The study highlights the importance of these models for regulatory purposes and environmental safety.