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| Use of QSAR and SSD methods on deriving predicted no-effect concentrations in seawater and sediment for 10 individual parent- and alkyl-PAHs and a case study on the assessment of their ecological risks from Dalian Bay, China |
| 应用QSAR和SSD方法推导海水和沉积物中10种PAHs的预测无效应浓度并评估大连湾生态风险 |
| Received:January 21, 2021 Revised:January 21, 2021 |
| DOI：https://doi.org/10.1007/s13131-020-1693-y |
| Key words:alkyl-PAHs, QSARs, PNECs, ecological risks, Dalian Bay |
| 中文关键词: 烷基多环芳烃 定量结构-活性相关 海水 沉积物 生态风险 大连 |
| 基金项目:The National Key Research and Development Program of China under contract No. 2016YFC1402305; the Postdoctoral Research Foundation of China under contract No. 2016M601148; the Scientific Research Special Fund of Marine Public Welfare Industry under contract No. 201305002. |
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| Abstract: |
| Parent and alkylated polycyclic aromatic hydrocarbons (PAHs), which are a class of important toxic components of crude oil especially in the marine environment, exhibit adverse effects on aquatic life and potentially pose a human health risk. However, the lack of chronic toxicity data is one of the hindrances for alkylated PAHs when assessing their ecological risks. In this study, predicted no-effect concentrations (PNECs) in seawater and marine sediment for 10 parent- and alkyl-PAHs were derived by applying species sensitivity distributions (SSDs) and quantitative structureactivity relationships (QSARs). The local area, Dalian Bay, where there was an oil-spilled accident in 2010, was chosen as a case site to assess ecological risks for 10 PAHs in surface seawaters and marine sediments. Their PNECs in seawater and sediment for protecting aquatic organisms in marine ecosystems were calculated and recommended in the range of 0.0122.79 μg/L and 48.21337 ng/g (dry weight), respectively. Overall, the derived PNECs for the studied PAHs in seawater and marine sediment were comparable to those obtained by classical methods. Risk quotient results indicate low ecological risks to ecosystems for 10 parent- and alkyl-PAHs in surface seawaters and surface sediments from Dalian Bay. These findings provide a first insight into the PNECs and ecological risks of alkylated PAHs, emphasizing the role of the computational toxicology in ecological risk assessments. The use of QSARs has been identified as a valuable tool for preliminarily assessing ecological risks of emerging pollutants, being more predictable of real exposure scenarios for risk assessment purposes. |
| 中文摘要: |
| 海洋环境中的多环芳烃(PAHs)作为一类重要的原油毒性组分，对水生生物产生不良影响，威胁人类健康。然而，烷基多环芳烃(alkyl-PAHs)慢性毒性数据的缺乏阻碍了其生态风险评估工作。本研究中，应用物种敏感度分布(SSD)和定量结构-活性相关(QSAR)推导海水和海洋沉积物中的PAHs预测无效应浓度(PNECs)。本研究选取2010年发生“19-3”溢油事故的大连湾为研究区域，对表层海水和海洋沉积物中10种PAHs的生态风险进行评估。本研究推导得到的海水和沉积物中PAHs的PNECs范围分别为0.012-2.79 μg/L和48.2-1337 ng/g(干重)，与经典方法得到的结果具有较好的可比性。风险商结果表明，大连湾表层海水和沉积物中10种PAHs对生态系统的生态风险较小。本研究尝试将计算毒理学应用于生态风险评估领域，研究发现QSAR模型可作为新兴污染物生态风险预评估的有力工具，可用于预测真实暴露情况下的生态风险。 |
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