Tetra-amido macrocyclic ligand (TAML) activator is a functional analog of peroxidase enzymes, which activates hydrogen peroxide (H₂O₂) to form high valence iron-oxo complexes that selectively degrade persistent aromatic organic contaminants (ACs) in water. Here, we develop quantitative structure–activity relationship (QSAR) models based on measured pseudo first-order kinetic rate coefficients (k_obs$k_{\text{obs}}$) of 29 ACs (e.g., phenols and pharmaceuticals) oxidized by TAML/H₂O₂ at neutral and basic pH values to gain mechanistic insight on the selectivity and pH dependence of TAML/H₂O₂ systems. These QSAR models infer that electron donating ability (E_HOMO$E_{\text{HOMO}}$) is the most important AC characteristic for TAML/H₂O₂ oxidation, pointing to a rate-limiting single-electron transfer (SET) mechanism. Oxidation rates at pH 7 also depend on AC reactive indices such as $f_{min}^{-}$ and qH⁺, which respectively represent propensity for electrophilic attack and the most positive net atomic charge on hydrogen atoms. At pH 10, TAML/H₂O₂ is more reactive towards ACs with a lower hydrogen to carbon atoms ratio (#H:C), suggesting the significance of hydrogen atom abstraction. In addition, $\ln k_{\text{obs}}$ of 14 monosubstituted phenols is negatively correlated with Hammett constants (σ) and exhibits similar sensitivity to substituent effects as horseradish peroxidase. Although accurately predicting degradation rates of specific ACs in complex wastewater matrices could be difficult, these QSAR models are statistically robust and help predict both relative degradability and reaction mechanism for TAML/H₂O₂-based treatment processes.

四酰胺基大环配体（TAML）激活剂是过氧化物酶的功能类似物，该酶激活过氧化氢（H ₂ O ₂）形成高价铁-氧配合物，可选择性降解水中的持久性芳香族有机污染物（ACs）。在这里，我们根据测得的伪一阶动力学速率系数（k _obs）建立定量构效关系（QSAR）模型。${ķ}_{\text{肥胖}}$）在中性和碱性pH值下被TAML / H ₂ O ₂氧化的29个AC（例如酚和药物），从而获得有关TAML / H ₂ O ₂系统的选择性和pH依赖性的机械知识。这些QSAR模型推断出电子给体能力（E _HOMO$E_{\text{HOMO}}$）是TAML / H ₂ O ₂氧化最重要的交流电特性，指出了限速单电子转移（SET）机制。pH为7时的氧化速率还取决于AC反应指数，例如$F_{米\mathrm{一世}ñ}^{-}$和qH ⁺，分别代表亲电子攻击的倾向和氢原子上最正的净原子电荷。在pH 10时，TAML / H ₂ O ₂对具有较低氢与碳原子比（#H：C）的AC更具反应性，表明提取氢原子很重要。此外，$\ln {ķ}_{\text{肥胖}}$14种单取代酚中的10种与哈米特常数（σ）呈负相关，并且对取代作用的敏感性与辣根过氧化物酶相似。尽管要准确预测复杂废水基质中特定ACs的降解率可能很困难，但这些QSAR模型具有统计学上的稳健性，有助于预测基于TAML / H ₂ O ₂的处理过程的相对降解性和反应机理。