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首页> 外文期刊>Environmental Science & Technology >Predicting Gaseous Reaction Rates of Short Chain Chlorinated Paraffins with ·OH: Overcoming the Difficulty in Experimental Determination
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Predicting Gaseous Reaction Rates of Short Chain Chlorinated Paraffins with ·OH: Overcoming the Difficulty in Experimental Determination

机译：··OH预测短链氯化石蜡的气态反应速率：克服了实验测定中的困难

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摘要

Short chain chlorinated paraffins (SCCPs) are under evaluation for inclusion in the Stockholm Convention onrnpersistent organic pollutants. However, information on theirrnreaction rate constants with gaseous ·OH (k_(OH)) is unavailable,rnlimiting the evaluation of their persistence in the atmosphere.rnExperimental determination of k_(OH) is confined by the unavailabilityrnof authentic chemical standards for some SCCP congeners. In thisrnstudy, we evaluated and selected density functional theory (DFT)rnmethods to predict k_(OH) of SCCPs, by comparing the experimentalrnk_(OH) values of six polychlorinated alkanes (PCAs) with thoserncalculated by the different theoretical methods. We found that thernM06-2X/6-311+G(3df,2pd)//B3LYP/6-311 +G(d,p) method isrntime-effective and can be used to predict k_(OH) of PCAs. Moreover,rnbased on the calculated k_(OH) of nine SCCPs and available experimental k_(OH) values of 22 PCAs with low carbon chain, arnquantitative structure-activity relationship (QSAR) model was developed. The molecular structural characteristics determiningrnthe ·OH reaction rate were discussed. Logk_(OH) was found to negatively correlate with the percentage of chlorine substitutions (Clrn%). The DFT calculation method and the QSAR model are important alternatives to the conventional experimentalrndetermination of k_(OH) for SCCPs, and are prospective in predicting their persistence in the atmosphere.
机译：短链氯化石蜡（SCCP）正在评估中，以纳入关于持久性有机污染物的《斯德哥尔摩公约》。但是，尚无关于它们与气态·OH（k_（OH））的反应速率常数的信息，从而限制了它们在大气中的持久性的评估。k_（OH）的实验测定受某些SCCP同类物的真实化学标准的限制。在本研究中，我们通过比较六个多氯代烷烃（PCA）的实验rnk_（OH）值与通过不同理论方法计算得出的值，来评估和选择密度泛函理论（DFT）方法来预测SCCP的k_（OH）。我们发现，rnM06-2X / 6-311 + G（3df，2pd）// B3LYP / 6-311 + G（d，p）方法是时间有效的，可用于预测PCA的k_（OH）。此外，基于9个短链氯化石蜡的k_（OH）的计算值和22个低碳链PCAs的可用实验k_（OH）值，建立了定量构效关系（QSAR）模型。讨论了确定·OH反应速率的分子结构特征。发现Logk_（OH）与氯取代百分比（Clrn％）负相关。 DFT计算方法和QSAR模型是SCCP的常规实验测定k_（OH）的重要替代方法，在预测其在大气中的持久性方面具有前景。

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  • 来源
    《Environmental Science & Technology》 |2014年第23期|13808-13816|共9页
  • 作者

    Chao Li; Hong-Bin Xie; Jingwen Chen; Xianhai Yang; Yifei Zhang; Xianliang Qiao;

  • 作者单位

    Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China;

    Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China;

    Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China;

    Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China;

    State Key Laboratory of Fine Chemicals, Dalian University of Technology, Dalian 116024, China;

    Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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