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Congener-specific organic carbon-normalized soil and sediment-water partitioning coefficients for the C_1 through C_8 perfluoroalkyl carboxylic and sulfonic acids

机译:C_1至C_8全氟烷基羧酸和磺酸的同类物特定有机碳归一化土壤和沉积物-水分配系数

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Organic carbon-normalized soil and sediment-water partitioning coefficients (K_(oc)) were estimated for all C_1 through C_8 perfluoroalkyl carboxylic (PFCA) and sulfonic (PFSA) acid congeners. The limited experimental K_(oc) data set for the straight chain C_7 through C_(10) PFCAs and C_8 and C_(10) PFSAs was correlated to SPARC and ALOGPS computationally estimated octanol-water partitioning/distribution constants and used to predict K_(oc) values for both branched and linear C_1 through C_8 isomers. Branched and linear congeners in this homologue range are generally expected to have K_(oc) values > 1, leading to their accumulation in organic matter on sediments and soils, retardation during ground and pore water flow, and the preferential association with dissolved organic matter in aquatic systems. Both increasing perfluoroalkyl chain length and linearity increase K_(oc) values with substantial intra- and inter-homologue variation and interhomologue mixing. Variability in K_(oc) values among the PFCA and PFSA congeners will likely lead to an enrichment of more linear and longer-chain isomers in organic matter fractions, resulting in aqueous phases fractionated towards shorter-chain branched congeners. The expected magnitude of fractionation will require inclusion in source apportionment models and risk assessments. A comparison of representative established quantitative structure property relationships for estimating K_(oc) values from octanol-water partitioning constants suggests that these equilibrium partitioning frameworks may be applicable towards modeling PFCA and PFSA environmental fate processes.
机译:估计了所有C_1至C_8全氟烷基羧酸(PFCA)和磺酸(PFSA)酸同类物的有机碳归一化土壤和沉积物-水分配系数(K_(oc))。直链C_7到C_(10)PFCA和C_8和C_(10)PFSA的有限实验K_(oc)数据集与SPARC和ALOGPS计算得出的辛醇-水分配/分配常数相关联,并用于预测K_(oc )的值,包括C_1至C_8异构体的支链和线性C_1值。通常预期在该同源范围内的支链和线性同源物的K_(oc)值> 1,从而导致它们在沉积物和土壤中的有机质中积累,在地下水和孔隙水流动过程中的阻滞以及与溶解性有机质的优先关联。水生系统。全氟烷基链长度的增加和线性的增加都增加了K_(oc)值,其中存在大量的同源内和同源间变异以及同源间混合。 PFCA和PFSA同系物之间K_(oc)值的变化可能会导致有机物馏分中更多的线性和长链异构体富集,导致水相向短链支化同系物分馏。预期的分级规模将需要包括在源分配模型和风险评估中。对用于从辛醇-水分配常数估算K_(oc)值的代表性建立的定量结构性质关系的比较表明,这些平衡分配框架可能适用于对PFCA和PFSA环境命运过程进行建模。

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