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An assessment of organic solvent based equilibrium partitioning methods for predicting the bioconcentration behavior of perfluorinated sulfonic acids, carboxylic acids, and sulfonamides

机译:评估基于有机溶剂的平衡分配方法,以预测全氟磺酸,羧酸和磺酰胺的生物浓缩行为

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摘要

SPARC, KOWWIN, and ALOGPS octanol-water partitioning (log K~ow~) and distribution (log D) constants were calculated for all C~1~ through C~8~ and the straight chain C~9~ through C~15~ perfluoroalkyl sulfonic acids (PFSAs) and carboxylic acids (PFCAs). Application of five established models for estimating bioconcentration factors (BCFs) were applied to the PFSA and PFCA log K~ow~ and log D data and compared to available field and laboratory BCF data. Wide variability was observed between the methods for estimating log K~ow~ and log D values, ranging up to several log units for particular congeners, and which was further compounded by additional variability introduced by the different BCF equations applied. With the exception of n-perfluorooctanecarboxylic acid (n-PFOA), whose experimental BCF was poorly modeled by all approaches, the experimental BCF values of the other PFSA and PFCA congeners were reasonably approximated by the ALOGPS log P values in combination with any of the five log K~ow~ based BCF equations. The SPARC and KOWWIN log K~ow~ and log D values provided generally less accurate BCF estimates regardless of the BCF equation applied. However, the SPARC K~ow~ values did provide BCF estimates for PFSA congeners with errors <0.3 log units using any of the five BCF equations. Model lipophilic and proteinophilic solvent based distribution constant calculations for the PFSA and PFCA congeners with experimental BCFs exhibited similar relationships with their corresponding BCF values. For longer chain PFCA and PFSA congeners, increasing hydrophobicity of the perfluoroalkyl chain appears to be driving corresponding increases in BCF values. Perfluorooalkyl sulfonamides are expected to display similar chain length and branching pattern influences on BCFs, but no experimental data are currently available upon which to validate the estimated values which range widely between the various approaches by up to 10 log units. The amidic proton acidity on primary and secondary perfluoroalkyl sulfonamides will play a significant role in the partitioning of these compounds with both abiotic and biotic organic matter, and will need to be taken into account when assessing their environmental and biological fate.
机译:计算所有C〜1〜至C〜8〜和直链C〜9〜至C〜15〜的SPARC,KOWWIN和ALOGPS辛醇-水分配(log K〜ow〜)和分布(log D)常数。全氟烷基磺酸(PFSA)和羧酸(PFCA)。在PFSA和PFCA的log Kow和Log D数据中应用了五个已建立的模型来估算生物富集因子(BCF),并与可用的现场和实验室BCF数据进行了比较。在估计log Kow和log D值的方法之间观察到很大的变异性,对于特定同类物,变异性高达数个log单位,并且由于所应用的不同BCF方程式引入的附加变异性而进一步加剧了这种变异。除了正全氟辛烷羧酸(n-PFOA)的实验BCF不能通过所有方法建模外,其他PFSA和PFCA同系物的实验BCF值均可以通过ALOGPS log P值与任何一种五个基于log Kow的BCF方程。 SPARC和KOWWIN的log Kow和log D值通常提供较不精确的BCF估计值,而与所应用的BCF方程无关。但是,使用五个BCF方程式中的任何一个,SPARC Kow值的确提供了误差小于0.3 log单位的PFSA同系物的BCF估计。具有实验BCF的PFSA和PFCA同系物的基于模型亲脂性和亲脂性溶剂的分布常数计算显示出与它们相应的BCF值相似的关系。对于更长链的PFCA和PFSA同系物,全氟烷基链疏水性的增加似乎正在推动BCF值的相应增加。预计全氟烷基磺酰胺对BCF的链长和支链模式的影响类似,但目前尚无实验数据可用来验证估计值,该估计值在各种方法之间的范围最多可达10 log个单位。伯和仲全氟烷基磺酰胺上的酰胺质子酸度在这些化合物与非生物和生物有机物之间的分配中将发挥重要作用,在评估其环境和生物命运时需要考虑到它们。

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    Sierra Rayne; Kaya Forest;

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  • 年度 2009
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  • 原文格式 PDF
  • 正文语种 {"code":"en","name":"English","id":9}
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