Supercritical water oxidation (SCWO) has sprung up as a green and high-effective treatment to eliminate refractory aromatic compounds, which are difficult to be removed by conventional wastewater treatment processes. Decompositions and degradation mechanisms of 14 organophosphate flame retardants (OPFRs) were investigated using SCWO in this study. It was found that TOC removal efficiencies of the OPFRs were significantly enhanced, when SCWO temperatures raised from 623 to 823 K and reaction time prolonged from 1 to 6 min. The aryl and chloro OPFRs achieved higher TOC degradation rates (k_TOC) than the alkyl ones. The correlationship between k_TOC and 18 molecular descriptors of 14 OPFRs were studied. The results implied that F(0)_x and q(C)_x could greatly impact the degradation behaviors. Moreover, Fukui indices based density functional theory method was successfully applied to predict the conceivable degradation pathways of OPFRs, which proposing ^.OH attack at molecular bond level.

超临界水氧化（SCWO）作为一种绿色高效的处理方法应运而生，用于消除难于降解的芳香族化合物，这些化合物很难通过常规废水处理工艺去除。在本研究中，使用SCWO研究了14种有机磷酸酯阻燃剂（OPFRs）的分解和降解机理。发现当SCWO温度从623 K升高到823 K并且反应时间从1到6 min延长时，OPFRs的TOC去除效率得到了显着提高。芳基和氯代OPFR的TOC降解速率（ k _TOC）高于烷基。研究了k _TOC与14个OPFR的18个分子描述符之间的相关性。结果表明F（0）_xq（C）_x可能极大地影响降解行为。此外，基于Fukui指数的密度泛函理论方法已成功应用于预测OPFRs可能的降解途径，这提出了建议^。OH在分子键水平上进攻。