Key Lab of Urban Environment and Health, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen 361021, China; College of Resources and Environment, University of Chinese Academy of Sciences, Beijing 100049, China.
Key Lab of Urban Environment and Health, Institute of Urban Environment, Chinese Academy of Sciences, Xiamen 361021, China.
J Environ Sci (China). 2018 Feb;64:23-31. doi: 10.1016/j.jes.2016.11.018. Epub 2016 Dec 30.
Environmental risks of organic chemicals have been greatly determined by their persistence, bioaccumulation, and toxicity (PBT) and physicochemical properties. Major regulations in different countries and regions identify chemicals according to their bioconcentration factor (BCF) and octanol-water partition coefficient (Kow), which frequently displays a substantial correlation with the sediment sorption coefficient (Koc). Half-life or degradability is crucial for the persistence evaluation of chemicals. Quantitative structure activity relationship (QSAR) estimation models are indispensable for predicting environmental fate and health effects in the absence of field- or laboratory-based data. In this study, 39 chemicals of high concern were chosen for half-life testing based on total organic carbon (TOC) degradation, and two widely accepted and highly used QSAR estimation models (i.e., EPI Suite and PBT Profiler) were adopted for environmental risk evaluation. The experimental results and estimated data, as well as the two model-based results were compared, based on the water solubility, Kow, Koc, BCF and half-life. Environmental risk assessment of the selected compounds was achieved by combining experimental data and estimation models. It was concluded that both EPI Suite and PBT Profiler were fairly accurate in measuring the physicochemical properties and degradation half-lives for water, soil, and sediment. However, the half-lives between the experimental and the estimated results were still not absolutely consistent. This suggests deficiencies of the prediction models in some ways, and the necessity to combine the experimental data and predicted results for the evaluation of environmental fate and risks of pollutants.
有机化学物质的环境风险在很大程度上取决于其持久性、生物累积性和毒性 (PBT) 以及物理化学性质。不同国家和地区的主要法规根据生物浓缩系数 (BCF) 和辛醇-水分配系数 (Kow) 来识别化学物质，这两个参数通常与沉积物吸附系数 (Koc) 密切相关。半衰期或降解性对于化学物质持久性评估至关重要。在缺乏现场或实验室数据的情况下，定量结构活性关系 (QSAR) 估算模型对于预测环境归宿和健康影响是不可或缺的。在这项研究中，根据总有机碳 (TOC) 降解，选择了 39 种高关注化学物质进行半衰期测试，并采用了两种广泛接受且高度使用的 QSAR 估算模型 (即 EPI Suite 和 PBT Profiler) 进行环境风险评估。根据水溶解度、Kow、Koc、BCF 和半衰期，比较了实验结果和估算数据以及基于这两个模型的结果。通过结合实验数据和估算模型，对所选化合物进行了环境风险评估。结论是，EPI Suite 和 PBT Profiler 在测量水、土壤和沉积物的物理化学性质和降解半衰期方面都相当准确。然而，实验结果和估算结果之间的半衰期仍然不完全一致。这表明预测模型在某些方面存在缺陷，有必要结合实验数据和预测结果来评估污染物的环境归宿和风险。
