College of Marine Ecology and Environment, Shanghai Ocean University, Shanghai, 201306, PR China.
College of Marine Ecology and Environment, Shanghai Ocean University, Shanghai, 201306, PR China.
Chemosphere. 2023 Nov;341:139916. doi: 10.1016/j.chemosphere.2023.139916. Epub 2023 Aug 24.
Halogenated aromatic disinfection by-products (DBPs) are a new type of DBPs that have been detected in various water bodies. Previous studies have shown that most of them can induce in vivo toxicity in aquatic organisms. In this study, in order to further investigate the toxic effects and mechanisms of aromatic DBPs, the toxicity and ecological risks of 10 halogenated aromatic DBPs were assessed using the model organism zebrafish. It was found that the toxicity of DBPs was related to the number, type, and position of halogen and the type of substituent, and the 24 h-toxicity value of DBPs in this experiment could replace their 96 h-toxicity value to reduce the test time and save the test cost. Halogenated phenol and halogenated nitrophenol were more toxic, but the current ecological risks of DBPs were relatively low. In addition, the toxicity mechanism of DBPs was analyzed based on molecular docking and quantitative structure-activity relationship (QSAR) models. The molecular docking results showed that all 10 DBPs could bind to zebrafish's catalase (CAT), cytochrome P450 (CYP450), p53, and acetylcholinesterase (AChE), thereby affecting their normal life activities. QSAR models indicated that the toxicity of halogenated aromatic DBPs to zebrafish mainly depended on their hydrophobicity (log D), the interaction with CAT (E), and hydrogen bonding acidity (A).
卤代芳香族消毒副产物（DBPs）是一种新型的 DBPs，已在各种水体中被检测到。先前的研究表明，它们中的大多数都能在水生生物体内诱导体内毒性。在这项研究中，为了进一步研究芳香族 DBPs 的毒性作用和机制，采用模式生物斑马鱼评估了 10 种卤代芳香族 DBPs 的毒性和生态风险。结果发现，DBPs 的毒性与其卤原子的数量、类型和位置以及取代基的类型有关，本实验中 DBPs 的 24 小时毒性值可以替代其 96 小时毒性值，以缩短测试时间并节约测试成本。卤代酚和卤代硝基酚的毒性较高，但目前 DBPs 的生态风险相对较低。此外，还基于分子对接和定量构效关系（QSAR）模型分析了 DBPs 的毒性机制。分子对接结果表明，所有 10 种 DBPs 都可以与斑马鱼的过氧化氢酶（CAT）、细胞色素 P450（CYP450）、p53 和乙酰胆碱酯酶（AChE）结合，从而影响它们的正常生命活动。QSAR 模型表明，卤代芳香族 DBPs 对斑马鱼的毒性主要取决于其疏水性（log D）、与 CAT 的相互作用（E）和氢键酸度（A）。
