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Bonding of monocarboxylic acids, monophenols and nonpolar compounds onto goethite

机译：单羧酸，单酚和非极性化合物在针铁矿上的键合

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Adsorption of a diverse set of chemicals onto goethite was evaluated by column chromatography. The pH of the effluents was 4.7-5.2. Van der Waals forces dominate the exothermic adsorption of 8 nonpolar compounds (e.g., PAHs and chlorobenzenes). H-bonding is responsible for the adsorption of 32 mono-carboxylic acids (i.e., benzoic acids, naphthoic acids and acidic pharmaceuticals) and their adsorption tends to be endothermic. Steric effects significantly decreased the bonding of monocarboxylic acids with ortho-substitutions. Exothermic adsorption of 10 monophenols is controlled by weak H-bonding. Bonding of these 50 solutes onto goethite is totally reversible. In contrast, inner-sphere complexation of phthalic acid and chlortetracycline with goethite occurred according to their low desorption ratio (1.1%-54.4%). Polyparameter linear free energy relationship (PP-LFER) models were established to provide acceptable fitting results of the goethite-solute distribution coefficients (RMSE = 0.32 and 0.30 at 25 degrees C and 5 degrees C, respectively). It is worthy to note that steric effects must be considered to get a better prediction for compounds with ortho-substitutions. (C) 2018 Elsevier Ltd. All rights reserved.
机译：通过柱色谱法评估了多种化学物质在针铁矿上的吸附。流出物的pH为4.7-5.2。范德华力主导了8种非极性化合物（例如PAH和氯苯）的放热吸附。 H键负责32种一元羧酸（即苯甲酸，萘甲酸和酸性药物）的吸附，并且它们的吸附趋于吸热。立体效应显着降低了单羧酸与邻位取代的键合。通过弱氢键控制10种单酚的放热吸附。将这50种溶质结合到针铁矿上是完全可逆的。相反，邻苯二甲酸和金霉素与针铁矿的内球络合是由于它们的低解吸率（1.1％-54.4％）所致。建立了多参数线性自由能关系（PP-LFER）模型，以提供可接受的针铁矿-溶质分布系数拟合结果（分别在25摄氏度和5摄氏度时，RMSE = 0.32和0.30）。值得一提的是，必须考虑空间效应才能更好地预测具有邻位取代基的化合物。 （C）2018 Elsevier Ltd.保留所有权利。

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