多氯代二苯硫醚在氯化消毒、臭氧氧化和光降解体系中的转化机制、毒性变化及QSAR研究

As typical sulfur-containing and dioxin-like compounds, polychlorinated diphenyl sulfides (PCDPSs) have been detected in waters and river sediments, which may pose potentially adverse effect to human health and ecological safety. It is very significant to reveal potential environmental risk of PCDPSs by studying their transformation behaviors in artificial water treatment process and natural environment. In this paper, typical PCDPSs are selected to explore their transformation mechanisms in chlorination, ozonation and photodegradation processes. The concentrations of PCDPSs are determined by high performance liquid chromatography. With high resolution mass spectroscopy and preparative chromatography, transformation products in these three systems are identified and separated. Besides, the acute and chronic toxicities of reaction solutions at various times are evaluated using organisms at different trophic levels, and the toxic mechanisms of intermediates are analyzed with 3D-QSAR molecular docking technology. The proposed transformation pathways are then interpreted by quantum chemical calculation results, and the QSAR models explaining the relationship between rate constants and molecular descriptors are established. This research work will provide basis and reference for environment risk assessment of PCDPSs.

多氯代二苯硫醚(PCDPSs)作为一类“类二噁英”含硫化合物在水体和沉积物中已有检出，对生态环境及人类健康具有潜在威胁，研究其在人工水处理和自然环境中的转化特征对揭示其潜在的环境风险具有重要意义。本研究选取典型的PCDPSs化合物，着重研究其在氯化消毒、臭氧氧化以及模拟自然光降解体系中的转化机制，借助高效液相色谱测定目标化合物的浓度变化，采用高分辨质谱和制备色谱对各反应体系中的产物进行鉴定与分离。采用不同营养级的不同生物评估PCDPSs不同转化阶段的中间产物急性、慢性等毒性，采用3D-QSAR分子对接技术研究中间产物的致毒机理。同时，采用量子化学理论计算解释反应机理，分别建立三种转化过程中PCDPSs降解速率的QSAR模型。本研究将为PCDPSs化合物的风险评价提供依据和参考。

多氯代二苯硫醚(PCDPSs)作为一类“类二噁英”含硫化合物在水体和沉积物中已有检出，对生态环境及人类健康具有潜在威胁，研究其在人工水处理和自然环境中的转化特征对揭示其潜在的环境风险具有重要意义。本研究选取典型的PCDPSs化合物，着重研究其在高铁酸盐、氯化消毒、臭氧氧化以及模拟自然光降解体系中的转化机制，借助气相色谱测定目标化合物的浓度变化，采用高分辨质谱和制备色谱对各反应体系中的产物进行鉴定与分离。采用量子化学理论计算解释反应机理，建立转化过程中PCDPSs降解速率的QSAR模型。本研究将为PCDPSs化合物的风险评价提供依据和参考。