Microscopic insights into the variations of antibiotics sorption to clay minerals

Wang，Shuai1,2; Zhu，Huiyan2; Zhang，Cheng2; Ye，Yupei1; Zhang，Rui3; Wang，Xiaoxiang1; Liu，Chongxuan2

2023-06-15

10.1016/j.ecoenv.2023.114970

Ecotoxicology and Environmental Safety   影响因子和分区

0147-6513

1090-2414

Understanding the adsorption behavior of antibiotic molecules on minerals is crucial for determining the environmental fate and transport of antibiotics in soils and waters. However, the microscopic mechanisms that govern the adsorption of common antibiotics, such as the molecular orientation during the adsorption process and the conformation of sorbate species, are not well understood. To address this gap, we conducted a series of molecular dynamics (MD) simulations and thermodynamics analyses to investigate the adsorption of two typical antibiotics, tetracycline (TET) and sulfathiazole (ST), on the surface of montmorillonite. The simulation results indicated that the adsorption free energy ranged from − 23 to − 32 kJ·mol, and − 9 to − 18 kJ·mol for TET and ST, respectively, which was consistent with the measured difference of sorption coefficient (K) for TET-montmorillonite of 11.7 L·g and ST-montmorillonite of 0.014 L·g. The simulations also found that TET was adsorbed through dimethylamino groups (85% in probability) with a molecular conformation vertical to the montmorillonite's surface, while ST was adsorbed through sulfonyl amide group (95% in probability) with vertical, tilted and parallel conformations on the surface. The results confirmed that molecular spatial orientations could affect the adsorption capacity between antibiotics and minerals. Overall, the microscopic adsorption mechanisms revealed in this study provide critical insights into the complexities of antibiotics adsorption to soil and facilitate the prediction of adsorption capacity of antibiotics on minerals and their environmental transport and fate. This study contributes to our understanding of the environmental impacts of antibiotic usage and highlights the importance of considering molecular-level processes when assessing the fate and transport of antibiotics in the environment.

Adsorption Molecular dynamics simulation Montmorillonite Orientation Sulfathiazole Tetracycline

SCI

英语

其他

Shenzhen Polytechnic[0.6023330013 K];National Natural Science Foundation of China[41830861];National Natural Science Foundation of China[42177260];

Environmental Sciences & Ecology ; Toxicology

Environmental Sciences ; Toxicology

WOS:000997470500001

ACADEMIC PRESS INC ELSEVIER SCIENCE

ENVIRONMENT/ECOLOGY

2-s2.0-85154603825

Scopus

1.Institute for Carbon-Neutral Technology,Shenzhen Polytechnic,Shenzhen,518055,China
2.State Environmental Protection Key Laboratory of Integrated Surface Water-Groundwater Pollution Control,School of the Environmental Science and Engineering,Southern University of Science and Technology,Shenzhen,518055,China
3.School of Water Conservancy and Environment,University of Jinan,Jinan,250022,China

Wang，Shuai,Zhu，Huiyan,Zhang，Cheng,et al. Microscopic insights into the variations of antibiotics sorption to clay minerals[J]. Ecotoxicology and Environmental Safety,2023,258.

Wang，Shuai.,Zhu，Huiyan.,Zhang，Cheng.,Ye，Yupei.,Zhang，Rui.,...&Liu，Chongxuan.(2023).Microscopic insights into the variations of antibiotics sorption to clay minerals.Ecotoxicology and Environmental Safety,258.

Wang，Shuai,et al."Microscopic insights into the variations of antibiotics sorption to clay minerals".Ecotoxicology and Environmental Safety 258(2023).