| 摘要: |
| 鉴于溢油及其风化产物的组分复杂性, 本文应用计算毒理学方法对溢油中的主要毒性特征污染物进行甄选。首先结合美国溢油事件中的主要污染物分类方法, 针对溢油事故的潜在特征污染物进行持久性、生物富集性和毒性判别, 然后建立基于密度泛函理论(DFT)分子结构参数的定量结构-活性相关模型, 尝试筛选出海洋溢油事故的12 种特征污染物, 包括3 种多环芳烃(PAHs)、8 种烷基化PAHs 及1 种PAH 的氧化衍生物。本文首次应用DFT 方法进行溢油中特征污染物的甄选研究, 研究结果可为海洋环境管理部门在溢油污染物监管和灾后处置等方面提供参考。 |
| 关键词: 溢油 特征污染物 定量结构-活性相关 密度泛函理论 |
| DOI：10.11693/hyhz20140300081 |
| 分类号: |
| 基金项目:海洋公益性行业科研专项经费资助项目, 201305002-4号; 国家海洋局北海分局渤海溢油项目, SDFZQ20141124-036号; 国家自然科学基金项目, 21207025号; 国家海洋局近岸海域生态环境重点实验室基金重点项目, 201301号; 国家海洋局海洋生态环境科学与工程重点实验室项目, MESE-2011-05号。 |
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| SCREENING POLLUTANTS IN OIL SPILL INCIDENTS IN COMPUTATIONAL TOXICOLOGY |
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WANG Ying, WANG Ju-Ying, MU Jing-Li
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Key Laboratory for Ecological Environment in Coastal Areas, State Oceanic Administration, National Marine Environmental Monitoring Center, Dalian 116023, China
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| Abstract: |
| We screened the main toxic characteristic pollutants in crude oil by computational toxicological method in view of the complexity of the oil components. Potential characteristic pollutants in the United States were identified based on the classification methods of the oil spill incidents in terms of persistence, bioaccumulation, and toxicity properties. A quantitative structure-activity relationship model was constructed in density function theory. Twelve characteristic pollutants in oil spill including 3 polycyclic aromatic hydrocarbons, 8 alkylated PAHs, and 1 oxygenated PAH were selected for modeling. This study may provide scientific guidance on oil pollution monitoring, management, and control for marine environmental management agencies. |
| Key words: oil spill characteristic pollutants QSAR DFT |
