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首页> 外文期刊>Environmental Science & Technology >Determination of Polyparameter Linear Free Energy Relationship (pp-LFER) Substance Descriptors for Established and Alternative Flame Retardants
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Determination of Polyparameter Linear Free Energy Relationship (pp-LFER) Substance Descriptors for Established and Alternative Flame Retardants

机译：确定的和替代的阻燃剂的多参数线性自由能关系（pp-LFER）物质描述符的确定

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摘要

Polyparameter linear free energy relationships (pp-LFERs) can predict partition coefficients for a multitude of environmental and biological phases with high accuracy. In this work, the pp-LFER substance descriptors of 40 established and alternative flame retardants (e.g., polybrominated diphenyl ethers, hexabromocydododecane, bromobenzenes, trialkyl phosphates) were determined experimentally. In total, 251 data for gas-chromatographic (GC) retention times and liquid/liquid partition coefficients (K) were measured and used to calibrate the pp-LFER substance descriptors. Substance descriptors were validated through a comparison between predicted and experimental log K for the systems octanol/ water (K_(ow)), water/air (K_(wa)), organic carbon/water (K_(oc)) and liposome/water (K_(lipw)), revealing a high reliability of pp-LFER predictions based on our descriptors. For instance, the difference between predicted and experimental log K_(ow) was <0.3 log units for 17 out of 21 compounds for which experimental values were available. Moreover, we found an indication that the H-bond acceptor value (B) depends on the solvent for some compounds. Thus, for predicting environmentally relevant partition coefficients it is important to determine B values using measurements in aqueous systems. The pp-LFER descriptors calibrated in this study can be used to predict partition coefficients for which experimental data are unavailable, and the predicted values can serve as references for further experimental measurements.
机译：多参数线性自由能关系（pp-LFERs）可以高精度地预测多个环境和生物相的分配系数。在这项工作中，通过实验确定了40种已建立的和替代的阻燃剂（例如，多溴联苯醚，六溴环十二烷，溴苯，磷酸三烷基酯）的pp-LFER物质描述符。总共测量了251个气相色谱（GC）保留时间和液/液分配系数（K）数据，并用于校准pp-LFER物质描述符。通过比较辛醇/水（K_（ow）），水/空气（K_（wa）），有机碳/水（K_（oc））和脂质体/水的系统的预测log K和实验log K来验证物质描述符（K_（lipw）），揭示了基于我们的描述符的pp-LFER预测的高可靠性。例如，对于21种具有实验值的化合物，预测与实验log K_（ow）之间的差异为<0.3 log单位。此外，我们发现某些化合物的氢键受体值（B）取决于溶剂。因此，为了预测环境相关的分配系数，重要的是使用水性系统中的测量值确定B值。在这项研究中校准的pp-LFER描述符可用于预测没有实验数据的分配系数，并且预测值可作为进一步实验测量的参考。

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  • 来源
    《Environmental Science & Technology》 |2013年第3期|1399-1406|共8页
  • 作者

    Angelika Stenzel; Kai-Uwe Goss; Satoshi Endo;

  • 作者单位

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

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

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