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谷成刚1,朱梦荣1, 2,刘畅1, 2,提清清1, 2,何欢3,孙成3,#,蒋新1,*. 多环芳烃典型电子性质与其大型蚤光致毒性的构效关系研究[J]. 生态毒理学报, 2017, 12(3): 516-525
多环芳烃典型电子性质与其大型蚤光致毒性的构效关系研究
Investigation of Structure-Activity Relationship between Typical Electronic Properties and Phototoxicity of Polycyclic Aromatic Hydrocarbons to Daphnia magna
投稿时间:2017-01-03  修订日期:2017-03-08
DOI:10.7524/AJE.1673-5897.20170103003
中文关键词:  多环芳烃  大型蚤  光致毒性  密度泛函理论方法  电子性质  构效关系
英文关键词:PAHs  Daphnia magna  phototoxicity  density functional theory  electronic properties  QSARs
基金项目:国家自然科学基金项目(21377138;51578279);国家重点基础研究发展计划(2014CB441105);中科院“一三五”计划和领域前沿项目(ISSASIP1618)资助
作者单位
谷成刚1,朱梦荣1, 2,刘畅1, 2,提清清1, 2,何欢3,孙成3,#,蒋新1,* 1. 中国科学院南京土壤研究所土壤环境与污染修复重点实验室南京 210008 2. 中国科学院大学北京 100049 3. 南京大学环境学院污染控制与资源化研究国家重点实验室南京 210023 
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中文摘要:
      多环芳烃(PAHs)是环境中广泛分布的持久性有毒有机污染物,备受研究者关注。基于密度泛函理论(DFT)先期计算PAHs前线分子轨道能隙可能与其光致毒性诱发所需吸收光照辐射能有一致性,本研究选取非取代PAHs对大型蚤(Daphnia magna)光致毒性实验数据,通过DFT计算典型电子性质,由偏最小二乘(PLS)分析方法优化发展了定量构效关系模型,经与前人结果比较和验证其拟合优度、稳定性和内外部预测性能均有显著提升,可在应用域(AD)范围内准确预测PAHs光致毒性而满足风险评估需求。构效关系分析结果表明,PAHs光致毒性与分子前线轨道能隙紧密相关,除苯并[k]荧蒽和屈可能具有不同的光致毒性作用机制之外,多数PAHs若具有较低的前线轨道能隙、较小分子稳定性和较大分子变形性,均将有利于促进其光致毒性作用的发生;结合PAHs光致毒性与分子前线轨道能隙间的相关关系,可推测DFT计算前线轨道能隙宽度在2.740~4.208 eV之间和对应光照辐射波段约为295 nm~450 nm时,PAHs污染暴露将可能诱发较高的光致毒性效应。这为太阳光照射下PAHs光致毒性作用机制阐释和风险评价提供了数据支持与理论依据。
  
AuthorAffiliation
Gu Chenggang1, Zhu Mengrong1,2, Liu Chang1,2, Ti Qingqing1,2, He Huan3, Sun Cheng3,#, Jiang Xin1,*1. Key Laboratory of Soil Environment and Pollution Remediation, Institute of Soil Science, Chinese Academy of Sciences, Nanjing 210008, China 2. University of Chinese Academy of Sciences, Beijing 100049, China 3. State Key Laboratory of Pollution Control and Resource Reuse, School of the Environment, Nanjing University, Nanjing 210023, China
英文摘要:
      Polycyclic aromatic hydrocarbons (PAHs) pertain to the category list of persistent toxic substances which are ubiquitously detected in the environment and thereby arouse much concerns of scientific community. Based on the possible coherence of solar irradiation with the energy gap of molecular frontier orbitals by preliminary computation of density functional theory (DFT), in this study the experimental phototoxicity of PAHs to Daphnia magna was selected in priori, and the corresponding quantitative structure-activity relationship (QSAR) between the typically DFT-calculated electronic properties and phototoxicity was carefully developed by partial least square (PLS) analyses. After critical validation and comparison with previous studies, the goodness of fitting, robustness and internal or external predictability was clearly enhanced to a certain degree. Thus, within the decided applicability domain (AD) the QSAR was suggested to serve as precise prediction tool to meet the demand of risk assessment. QSAR analysis indicated the tight correlation relationship of phototoxicity with energy gap of molecular frontier orbitals. And with the exception of benzo[k]fluoranthene and chrysene for different photoinduced toxicological mechanism, it is suitable for the great majority of PAHs that the lower energy gap of molecular frontier orbitals, the less molecular stability and higher deformability shall favor the occurrence of phototoxicity. In virtue of the correlation between energy gap of frontier orbitals and phototoxicity, the span of energy gap 2.740-4.208 eV by DFT and the predicted corresponding wave spectrum of solar irradiation within about 295 nm-450 nm was proposed as the necessity of PAHs exposure to induce the higher phototoxicity. The study could be anticipated for providing data framework and theoretical guideline for phototoxicological mechanism illumination and risk assessment of PAHs under solar irradiation.
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