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首页> 外文期刊>Environmental Science & Technology >Predicting Partition Coefficients of Polyfluorinated and Organosilicon Compounds using Polyparameter Linear Free Energy Relationships (PP-LFERs)
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Predicting Partition Coefficients of Polyfluorinated and Organosilicon Compounds using Polyparameter Linear Free Energy Relationships (PP-LFERs)

机译：使用多参数线性自由能关系（PP-LFERs）预测多氟化合物和有机硅化合物的分配系数

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摘要

The environmental behavior, fate, and effects of polyfluorinated compounds (PFCs) and organosilicon compounds (OSCs) have received increasing attention in recent years. In this study, polyparameter linear free energy relationships (PP-LFERs) were evaluated for predicting partition coefficients of neutral PFCs and OSCs, using experimental data for fluorotelomer alcohols (FTOHs) and cyclic volatile methylsilox-anes (cVMS) reported in the literature and measured newly for this work. It was found that the recently proposed PP-LFER model that uses the McGowan characteristic volume (V), the logarithmic hexadecane-air partition coefficient (L), and three polar interaction descriptors can accurately describe partition coefficients of PFCs and OSCs. The prediction errors were ＜1 log unit when literature descriptors were used, and the errors were reduced to ＜0.2 log units on average by further optimization of the descriptors. Surprisingly, the conventional forms of PP-LFERs that include the excess molar refraction (E) sometimes led to substantial errors (＞1 log unit) even with optimized parameters. The system parameters for octanol-water, air-water, octanol-air, oil-water, liposome-water, and organic carbon-water partition coefficients as well as the solute descriptors for FTOHs and cVMS were recalibrated in this work, which should provide even more reliable predictions of partition coefficients. The results also confirm the consistency of the published experimental partition coefficients for FTOHs and cVMS.
机译：近年来，多氟化化合物（PFC）和有机硅化合物（OSC）的环境行为，命运和影响受到越来越多的关注。在这项研究中，使用文献中报道并测量的含氟调聚物醇（FTOH）和环状挥发性甲基硅氧烷（cVMS）的实验数据，评估了多参数线性自由能关系（PP-LFER）以预测中性PFC和OSC的分配系数。这项工作是新的。发现最近提出的使用McGowan特征量（V），对数十六烷-空气分配系数（L）和三个极性相互作用描述符的PP-LFER模型可以准确地描述PFC和OSC的分配系数。当使用文献描述符时，预测误差为＜1 log单位，通过进一步优化描述符，平均误差降低至＜0.2 log单位。出乎意料的是，即使使用最佳参数，包括过量摩尔折射（E）的常规形式的PP-LFER有时也会导致相当大的误差（＞ 1 log单位）。这项工作重新校准了辛醇-水，空气-水，辛醇-空气，油-水，脂质体-水和有机碳-水分配系数的系统参数以及FTOH和cVMS的溶质描述符。分配系数的预测更加可靠。结果还证实了FTOH和cVMS的已公布实验分配系数的一致性。

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  • 来源
    《Environmental Science & Technology》 |2014年第5期|2776-2784|共9页
  • 作者

    Satoshi Endo; Kai-Uwe Goss;

  • 作者单位

    Department of Analytical Environmental Chemistry, UFZ, Helmholtz Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany;

    Department of Analytical Environmental Chemistry, UFZ, Helmholtz Centre for Environmental Research, Permoserstrasse 15, D-04318 Leipzig, Germany,Institute of Chemistry, University of Halle-Wittenberg, Kurt-Mothes-Strasse 2, D-06120 Halle, Germany;

  • 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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