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首页> 外文期刊>Atmospheric environment >Developing QSPR model of gas/particle partition coefficients of neutral poly-/perfluoroalkyl substances
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Developing QSPR model of gas/particle partition coefficients of neutral poly-/perfluoroalkyl substances

机译：建立中性多-/全氟烷基物质的气体/颗粒分配系数的QSPR模型

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摘要

Poly-/perfluoroalkyl substances (PFASs) are a class of synthetic fluorinated organic substances that raise increasing concern because of their environmental persistence, bioaccumulation and widespread presence in various environment media and organisms. PFASs can be released into the atmosphere through both direct and indirect sources, and the gas/particle partition coefficient (K-P) is an important parameter that helps us to understand their atmospheric behavior. In this study, we developed a temperature dependent predictive model for log K-P of PFASs and analyzed the molecular mechanism that governs their partitioning equilibrium between gas phase and particle phase. All theoretical computation was carried out at B3LYP/6-31G (d, p) level based on neutral molecular structures by Gaussian 09 program package. The regression model has a good statistical performance and robustness. The application domain has also been defined according to OECD guidance. The mechanism analysis shows that electrostatic interaction and dispersion interaction play the most important role in the partitioning equilibrium. The developed model can be used to predict log K-P values of neutral fluorotelomer alcohols and perfluor sulfonamides/sulfonamidoethanols with different substitutions at nitrogen atoms, providing basic data for their ecological risk assessment. (C) 2016 Elsevier Ltd. All rights reserved.
机译：聚/全氟烷基物质（PFAS）是一类合成的氟化有机物质，由于其对环境的持久性，生物蓄积性以及在各种环境介质和生物中的广泛存在而引起越来越多的关注。 PFAS可以通过直接和间接源释放到大气中，气体/颗粒分配系数（K-P）是帮助我们了解其大气行为的重要参数。在这项研究中，我们为PFAS的log K-P建立了温度依赖性的预测模型，并分析了控制它们在气相和颗粒相之间分配平衡的分子机制。所有理论计算均基于Gaussian 09程序包，基于中性分子结构在B3LYP / 6-31G（d，p）级别上进行。回归模型具有良好的统计性能和鲁棒性。还根据OECD指南定义了应用程序域。机理分析表明，静电相互作用和分散相互作用在分配平衡中起着最重要的作用。开发的模型可用于预测在氮原子上具有不同取代的中性氟调聚物醇和全氟磺酰胺/磺酰胺基乙醇的log K-P值，为其生态风险评估提供基础数据。 （C）2016 Elsevier Ltd.保留所有权利。

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  • 来源
    《Atmospheric environment》 |2016年第10期|270-277|共8页
  • 作者

    Yuan Quan; Ma Guangcai; Xu Ting; Serge Bakire; Yu Haiying; Chen Jianrong; Lin Hongjun;

  • 作者单位

    Zhejiang Normal Univ, Coll Geog & Environm Sci, Yingbin Ave 688, Jinhua 321004, Peoples R China;

    Zhejiang Normal Univ, Coll Geog & Environm Sci, Yingbin Ave 688, Jinhua 321004, Peoples R China;

    Zhejiang Normal Univ, Coll Geog & Environm Sci, Yingbin Ave 688, Jinhua 321004, Peoples R China;

    Zhejiang Normal Univ, Coll Geog & Environm Sci, Yingbin Ave 688, Jinhua 321004, Peoples R China;

    Zhejiang Normal Univ, Coll Geog & Environm Sci, Yingbin Ave 688, Jinhua 321004, Peoples R China;

    Zhejiang Normal Univ, Coll Geog & Environm Sci, Yingbin Ave 688, Jinhua 321004, Peoples R China;

    Zhejiang Normal Univ, Coll Geog & Environm Sci, Yingbin Ave 688, Jinhua 321004, Peoples R China;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类
  • 关键词

    Perfluoroalkyl compounds; Polyfluoroalkyl compounds; Gas/particle partition coefficients; K-P; QSPR; Molecular structural descriptors;

    机译：全氟烷基化合物;多氟烷基化合物;气体/颗粒分配系数;K-P;QSPR;分子结构描述符;

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