Open access
Jun 2026
Quantitative Prediction of the Transformation Potential of Polyfluoroalkyl Substances: A Computational and Machine Learning Study of •OH‑Initiated Initial Reaction Kinetics
This work establishes a robust predictive framework for the •OH-initiated initial transformation potential of polyfluoroalkyl substances, providing a high-throughput tool for the environmental risk assessment and preliminary screening of polyfluoroalkyl alternatives with controlled transformation behavior.
Jinyang Li, Xinying Lan, Jianying Liu et al.
· Communications in Computatio... · 0 citations