College of New Energy and Environment, Jilin University, Changchun 130012, China.
MOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, China.
Int J Environ Res Public Health. 2022 Sep 2;19(17):10972. doi: 10.3390/ijerph191710972.
In this study, 16 PAHs were selected as the priority control pollutants to summarize their environmental metabolism and transformation processes, including photolysis, plant degradation, bacterial degradation, fungal degradation, microalgae degradation, and human metabolic transformation. Meanwhile, a total of 473 PAHs by-products generated during their transformation and degradation in different environmental media were considered. Then, a comprehensive system was established for evaluating the PAHs by-products' neurotoxicity, immunotoxicity, phytotoxicity, developmental toxicity, genotoxicity, carcinogenicity, and endocrine-disrupting effect through molecular docking, molecular dynamics simulation, 3D-QSAR model, TOPKAT method, and VEGA platform. Finally, the potential environmental risk (phytotoxicity) and human health risks (neurotoxicity, immunotoxicity, genotoxicity, carcinogenicity, developmental toxicity, and endocrine-disrupting toxicity) during PAHs metabolism and transformation were comprehensively evaluated. Among the 473 PAH's metabolized and transformed products, all PAHs by-products excluding ACY, CHR, and DahA had higher neurotoxicity, 152 PAHs by-products had higher immunotoxicity, and 222 PAHs by-products had higher phytotoxicity than their precursors during biological metabolism and environmental transformation. Based on the TOPKAT model, 152 PAH by-products possessed potential developmental toxicity, and 138 PAH by-products had higher genotoxicity than their precursors. VEGA predicted that 247 kinds of PAH derivatives had carcinogenic activity, and only the natural transformation products of ACY did not have carcinogenicity. In addition to ACY, 15 PAHs produced 123 endocrine-disrupting substances during metabolism and transformation. Finally, the potential environmental and human health risks of PAHs metabolism and transformation products were evaluated using metabolic and transformation pathway probability and degree of toxic risk as indicators. Accordingly, the priority control strategy for PAHs was constructed based on the risk entropy method by screening the priority control pathways. This paper assesses the potential human health and environmental risks of PAHs in different environmental media with the help of models and toxicological modules for the toxicity prediction of PAHs by-products, and thus designs a risk priority control evaluation system for PAHs.
在这项研究中，选择了 16 种 PAHs 作为优先控制污染物，以总结它们在环境中的代谢和转化过程，包括光解、植物降解、细菌降解、真菌降解、微藻降解和人体代谢转化。同时，考虑了它们在不同环境介质中转化和降解过程中产生的 473 种 PAHs 副产物。然后，通过分子对接、分子动力学模拟、3D-QSAR 模型、TOPKAT 方法和 VEGA 平台，建立了一个综合系统来评估 PAHs 副产物的神经毒性、免疫毒性、植物毒性、发育毒性、遗传毒性、致癌性和内分泌干扰效应。最后，综合评估了 PAHs 代谢和转化过程中的潜在环境风险（植物毒性）和人类健康风险（神经毒性、免疫毒性、遗传毒性、致癌性、发育毒性和内分泌干扰毒性）。在 473 种 PAHs 的代谢和转化产物中，除 ACY、CHR 和 DahA 外，所有 PAHs 副产物在生物代谢和环境转化过程中的神经毒性均高于其前体，152 种 PAHs 副产物的免疫毒性高于其前体，222 种 PAHs 副产物的植物毒性高于其前体。基于 TOPKAT 模型，152 种 PAH 副产物具有潜在的发育毒性，138 种 PAH 副产物的遗传毒性高于其前体。VEGA 预测 247 种 PAH 衍生物具有致癌活性，只有 ACY 的天然转化产物没有致癌活性。此外，ACY 代谢和转化过程中产生了 15 种 PAHs 和 123 种内分泌干扰物质。最后，利用代谢和转化途径概率和毒性风险程度作为指标，对 PAHs 代谢和转化产物的潜在环境和人类健康风险进行了评估。因此，基于风险熵方法，通过筛选优先控制途径，构建了 PAHs 的优先控制策略。本文借助 PAHs 副产物毒性预测的模型和毒理学模块，对不同环境介质中 PAHs 的潜在人类健康和环境风险进行了评估，从而设计了 PAHs 的风险优先控制评价体系。
