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首页> 外文期刊>Environmental Science & Technology >Predicting Organic Cation Sorption Coefficients: Accounting for Competition from Sorbed Inorganic Cations Using a Simple Probe Molecule
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Predicting Organic Cation Sorption Coefficients: Accounting for Competition from Sorbed Inorganic Cations Using a Simple Probe Molecule

机译：预测有机阳离子的吸附系数：使用简单的探针分子计算从无机盐阳离子中获得的竞争

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摘要

With the increasing number of emerging contaminants that are cationic at environmentally relevant pH values, there is a need for robust predictive models of organic cation sorption coefficients (K_d). Current predictive models fail to account for the differences in the identity, abundance, and affinity of surface-associated inorganic exchange ions naturally present at negatively charged receptor sites on environmental solids. To better understand how organic cation sorption is influenced by surface-associated inorganic exchange ions, sorption coefficients of 10 organic cations (including eight Pharmaceuticals and two simple probe organic amines) were determined for six homoionic forms of the aluminosilicate mineral, montmorillonite. Organic cation sorption coefficients exhibited consistent trends for all compounds across the various homoionic days with sorption coefficients (K_d) decreasing as follows: K_d~(Na~+) > K_d~(NH_4~+) > K_d~(K~+)> K_d~(Ca~(2+)) >K_d~(Mg~(2+)) > K_d~(Al~(3+). This trend for competition between organic cations and exchangeable inorganic cations is consistent with the inorganic cation selectivity sequence, determined for exchange between inorganic ions. Such consistent trends in competition between organic and inorganic cations suggested that a simple probe cation, such as phenyltrimethylammonium or benzylamine, could capture soil-to-soil variations in native inorganic cation identity and abundance for the prediction of organic cation sorption to soils and soil minerals. Indeed, sorption of two pharmaceutical compounds to 30 soils was better described by phenyltrimethylammonium sorption than by measures of benzylamine sorption, effective cation exchange capacity alone, or a model from the literature (Droge, S., and Goss, K. Environ. Sri. Technol 2013, 47, 14224). A hybrid approach integrating structural scaling factors derived from this literature model of organic cation sorption, along with phenyitrimethylammonium K_d values, allowed for estimation of K_d values for more structurally complex organic cations to homoionic montmorillonites and to heteroionic soils (mean absolute error of 0.27 log unit). Accordingly, we concluded that the use of phenyltrimethylammonium as a probe compound was a promising means to account for die identity, affinity, and abundance of natural exchange ions in the prediction of organic cation sorption coefficients for environmental solids.
机译：随着在环境相关的pH值下出现阳离子的新兴污染物数量的增加，需要有机阳离子吸附系数（K_d）的可靠预测模型。当前的预测模型无法解释天然存在于环境固体上带负电荷的受体位点的表面缔合的无机交换离子的身份，丰度和亲和力的差异。为了更好地了解表面相关的无机交换离子如何影响有机阳离子的吸附，对于铝硅酸盐矿物蒙脱土的六种同离子型，测定了10种有机阳离子（包括八种药物和两种简单的探针有机胺）的吸附系数。所有阳离子在不同的同离子天中，有机阳离子的吸附系数呈现出一致的趋势，吸附系数（K_d）依次降低：K_d〜（Na〜+）> K_d〜（NH_4〜+）> K_d〜（K〜+）> K_d 〜（Ca〜（2+））> K_d〜（Mg〜（2+））> K_d〜（Al〜（3+）。有机阳离子与可交换无机阳离子之间竞争的趋势与无机阳离子选择性顺序一致有机和无机阳离子之间竞争的这种一致趋势表明，简单的探针阳离子（例如苯基三甲基铵或苄胺）可以捕获土壤中天然无机阳离子同一性和丰度的变化，从而预测土壤中无机离子的含量。实际上，两种药物化合物在30种土壤上的吸附用苯基三甲基铵的吸附比用苄胺的吸附，单独的有效阳离子交换能力或基于吸附剂的模型更好地描述。文献（Droge，S.和Goss，K.Environ。斯里Technol 2013，47，14224）。一种混合方法，该方法整合了从该有机阳离子吸附的文献模型中得出的结构比例因子以及苯乙三甲基铵的K_d值，从而可以估算出结构更复杂的有机阳离子对同离子蒙脱土和杂离子土壤的K_d值（平均绝对误差为0.27 log单位） ）。因此，我们得出结论，在预测环境固体对有机阳离子的吸附系数时，使用苯基三甲基铵作为探针化合物是一种有希望的方法，可用于说明模具身份，亲和力和自然交换离子的丰度。

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  • 来源
    《Environmental Science & Technology》 |2017年第11期|6193-6201|共9页
  • 作者

    William C. Jolin; Reaha Goyetche; Katherine Carter; John Medina; Dharni Vasudevan; Allison A. MacKay;

  • 作者单位

    Department of Civil and Environmental Engineering, University of Connecticut, Storrs, Connecticut 06269, United States;

    Department of Chemistry, Bowdoin College, Brunswick, Maine 04011, United States;

    Department of Chemistry, Bowdoin College, Brunswick, Maine 04011, United States;

    Department of Chemistry, Bowdoin College, Brunswick, Maine 04011, United States;

    Department of Chemistry, Bowdoin College, Brunswick, Maine 04011, United States;

    Department of Civil, Environmental and Geodetic Engineering, The Ohio State University, Columbus, Ohio 43210, United States;

  • 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);
  • 原文格式 PDF
  • 正文语种 eng
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