Benzotriazoles (BTs) are highly produced chemicals that are commonly used in the manufacture of aircraft de-icing/antifreeze fluids (ADAFs), coolants, etc. BTs have been detected in a variety of water environments, causing health hazards to aquatic species and humans. In this study, 1H-benzotriazole (BTri) and 4-methyl-1H-benzotriazole (4-TTri) were selected to investigate their degradation mechanisms in the aqueous phase initiated by ·OH using a theoretical calculation method. Addition reactions are the main type of reactions of ·OH with BTri and 4-TTri. The total rate constants for the reactions of BTri and 4-TTri with ·OH at 298 K are 8.26 × 10⁹ M⁻¹ s⁻¹ and 1.81 × 10¹⁰ M⁻¹ s⁻¹, respectively. The reaction rate constants increase as the temperature rises, indicating that rising temperatures promote the degradation of BTri and 4-TTri. 7-hydroxy-1H-benzotriazole (1-P1) and 4-hydroxy-benzotriazoles (1-P2) produced via multiple reaction pathways are important transformation products of BTri. After successive reactions with ·OH, 1-P1 and 1-P2 can be successively converted to 4,7-dihydroxy-1H-benzotriazole (1-P7), 4,7-dione-1H-benzotriazole (1-P8), and 1,2,3-triazole-4,5-dicarboxylic acid (1-P9), which is consistent with the product compositions detected in the experiments. The toxicity assessment indicated that the acute toxicity and chronic toxicity of the resulting transformation products are significantly reduced compared to BTri as the degradation process progressed, and ultimately showed no harm to all three aquatic organisms (fish, daphnia, and green algae). Hence, advanced oxidation processes (AOPs) can not only effectively remove BTs from water, but also reduce their toxic effects on aquatic organisms.

苯并三唑 (BT) 是高产化学品，通常用于制造飞机除冰/防冻液 (ADAF)、冷却剂等。已在各种水环境中检测到 BT，对水生物种和人类造成健康危害. 在本研究中，选择了 1H-苯并三唑 (BTri) 和 4-甲基-1H-苯并三唑 (4-TTri)，使用理论计算方法研究它们在水相中由·OH 引发的降解机制。加成反应是·OH与BTri和4-TTri的主要反应类型。BTri 和 4-TTri 与·OH 在 298 K 反应的总速率常数为 8.26 × 10 9 ^M  −1 ^s  −1^和1.81 × 10 ¹⁰  M ⁻¹  s ⁻¹， 分别。反应速率常数随着温度升高而增加，表明升高的温度促进了 BTri 和 4-TTri 的降解。通过多条反应途径产生的7-羟基-1H-苯并三唑（1-P1）和4-羟基-苯并三唑（1-P2）是BTri的重要转化产物。1-P1和1-P2与·OH依次反应后可依次转化为4,7-二羟基-1H-苯并三唑(1-P7)、4,7-二酮-1H-苯并三唑(1-P8)和1,2,3-三唑-4,5-二羧酸（1-P9），与实验检测到的产物成分一致。毒性评估表明，随着降解过程的进行，所得转化产物的急性毒性和慢性毒性与 BTri 相比显着降低，并最终证明对所有三种水生生物（鱼类、水溞和绿藻）均无害。因此，高级氧化工艺 (AOP) 不仅可以有效去除水中的 BT，还可以降低它们对水生生物的毒性作用。