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Insights into the interactions of bisphenol and phthalate compounds with unamended and carnitine-amended montmorillonite clays
Computers & Chemical Engineering ( IF 4.3 ) Pub Date : 2020-08-21 , DOI: 10.1016/j.compchemeng.2020.107063
Asuka A. Orr , Shujun He , Meichen Wang , Alicia Goodall , Sara E. Hearon , Timothy D. Phillips , Phanourios Tamamis

Montmorillonite clays could be promising sorbents to mitigate toxic compound exposures. Bisphenols A (BPA) and S (BPS) as well as phthalates, dibutyl phthalate (DBP) and di-2-ethylhexyl phthalate (DEHP), are ubiquitous environmental contaminants linked to adverse health effects. Here, we combined computational and experimental methods to investigate the ability of montmorillonite clays to sorb these compounds. Molecular dynamics simulations predicted that parent, unamended, clay has higher binding propensity for BPA and BPS than for DBP and DEHP; carnitine-amended clay improved BPA and BPS binding, through carnitine simultaneously anchoring to the clay through its quaternary ammonium cation and forming hydrogen bonds with BPA and BPS. Experimental isothermal analysis confirmed that carnitine-amended clay has enhanced BPA binding capacity, affinity and enthalpy. Our studies demonstrate how computational and experimental methods, combined, can characterize clay binding and sorption of toxic compounds, paving the way for future investigation of clays to reduce BPA and BPS exposure.



中文翻译:

深入了解双酚和邻苯二甲酸酯化合物与未改性和肉碱改性的蒙脱土的相互作用

蒙脱土可能是有希望的吸附剂,以减轻有毒化合物的暴露。双酚A(BPA)和S(BPS)以及邻苯二甲酸酯,邻苯二甲酸二丁酯(DBP)和邻苯二甲酸二-2-乙基己基酯(DEHP)是普遍存在的与有害健康影响相关的环境污染物。在这里,我们结合了计算和实验方法来研究蒙脱石粘土吸收这些化合物的能力。分子动力学模拟预测,未改性的母体粘土对BPA和BPS的结合倾向高于对DBP和DEHP的结合倾向。肉碱修饰的粘土通过肉碱同时通过其季铵阳离子固定在粘土上并与BPA和BPS形成氢键,从而改善了BPA和BPS的结合。实验等温分析证实,肉碱修饰的粘土具有增强的BPA结合能力,亲和力和焓。我们的研究表明,计算方法和实验方法相结合,可以表征粘土与有毒化合物的吸附和吸附特性,从而为今后研究粘土以减少BPA和BPS暴露铺平了道路。

更新日期:2020-09-07
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