Acrylamide (AA) is now recognized as an imminent hazardous chemical in the aqueous environment, causing a potential threat to human health. As a neo-formed contaminant (NFC), the degradation measure of AA is largely lacking. In this work, we used quantum chemistry and experimental methods to identify the main degradation mechanism of AA in the UV/H₂O₂ advanced oxidation process (AOP) for the first time. Radical addition reactions dominate the •OH-initiated AA reaction, resulting in few toxic nitrosamines formation. The interaction between AA and the surface model of soil particles (Si_xO_y(OH)_z) is weak, and AA can rapidly migrate down to groundwater via seepage. However, the total rate constants of AA and COM_ADS2-AA with •OH are 2.75 × 10⁹ and 2.09 × 10⁹ M⁻¹ s⁻¹, and the removal of AA from aqueous and heterogeneous systems reaches 62.30% and 62.05% within 2 h. Whether in the aqueous-phase or on the surface of soil particles, •OH initiated AA reaction is an efficient way to remove AA. Furthermore, the toxicity of the main by-products of AA show less harmful to three aquatic organisms and rats than AA. UV/H₂O₂ AOP is evaluated as an efficient method to degrade AA while decreasing harm.

丙烯酰胺 (AA) 现在被认为是水环境中迫在眉睫的危险化学品，对人类健康造成潜在威胁。作为一种新形成的污染物（NFC），AA的降解措施在很大程度上缺乏。在这项工作中，我们首次使用量子化学和实验方法确定了AA在UV/H ₂ O ₂高级氧化过程（AOP）中的主要降解机制。•OH 引发的 AA 反应中，自由基加成反应占主导地位，因此几乎不会形成有毒的亚硝胺。AA与土壤颗粒表面模型(Si _x O _y (OH) _z )之间的相互作用较弱，AA可以通过渗流迅速向下迁移到地下水中。然而，AA 和 COM 的总速率常数_{含 •OH 的ADS2-AA}分别为 2.75 × 10 ⁹和 2.09 × 10 ⁹ M ^-1 s ^-1，在 2 h 内从水性和非均相体系中去除 AA 分别达到 62.30% 和 62.05%。无论是在水相中还是在土壤颗粒表面，•OH 引发的 AA 反应都是去除 AA 的有效途径。此外，AA的主要副产物对三种水生生物和大鼠的毒性均低于AA。UV/H ₂ O ₂ AOP 被评估为一种在降低危害的同时降解 AA 的有效方法。