Impact of manure-derived dissolved organic matter on antibiotic transport in soil: A cross-scale study from molecular to column scale

doi:10.1016/j.jia.2026.02.021

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Xinyu Liu^1,³, Jianqiang Zhang², Xuyang Lu¹, Chen Liu^1,³^#

¹Key Laboratory of Mountain Surface Processes and Ecological Regulation, Institute of Mountain Hazards and Environment, Chinese Academy of Sciences, Chengdu 610213, China

²School of Environmental Science and Engineering, Southwest Jiaotong University, Chengdu 611756, China

³Sichuan Yanting Agro-ecosystem Research Station in Chinese National Ecosystem Research Network (CNERN), Mianyang 621600, China

Highlights

· Binding to MDOM follows quinolone>tetracycline>macrolide>sulfonamide>chloramphenicol.

· Smaller molecular energy gaps (ΔE) facilitate stronger antibiotic-DOM bindings.

· Enhanced leaching of weakly-bonded antibiotics results in increased spread risk.

Abstract
References

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摘要

含有抗生素残留的畜禽粪便施肥导致该类新污染物随土壤淋溶进入周边水体而带来较高环境风险。尽管抗生素污染问题备受关注，但粪源溶解性有机物（MDOM）调控其迁移行为的微观机制尚不明晰。本研究结合荧光淬灭实验与密度泛函理论（DFT）计算，揭示了五类共8种典型抗生素与4种DOM（腐殖酸、L-色氨酸、鸡粪与猪粪的MDOM）在分子尺度的相互作用特征，并通过土柱实验与水力学模拟，构建了这种微观机制与宏观迁移行为的跨尺度关联。结果表明，抗生素与DOM的相互作用受控于它们的分子HOMO-LUMO能隙（ΔE），强度排序依次为：喹诺酮类（QLs）>四环素类（TCs）>大环内酯类（MLs）>磺胺类（SAs）>氯霉素类（CAPs）。不同种类DOM中，类蛋白组分与抗生素的结合力显著强于腐殖酸（HA），其中鸡粪MDOM的反应活性高于猪粪MDOM。MDOM与抗生素的分子结合强度主导了对抗生素在土-水界面的分配与淋溶的调控效应。对于弱结合抗生素，MDOM作为可移动载体通过竞争吸附促进其迁移；而对于强结合抗生素，MDOM则通过共吸附作用增强其在土壤中的滞留。本研究揭示了分子相互作用对宏观淋溶行为的驱动机制，为完善农业系统的风险评估和实现粪污可持续管理提供了科学依据。

Abstract

Land application of manure containing antibiotic residues poses significant environmental risks, primarily via leaching of these emerging contaminants into water resources. Despite extensive attention to antibiotic pollution, the mechanisms by which manure-derived dissolved organic matter (MDOM) influences their transport remain poorly understood. Using integrated techniques including fluorescence quenching and density functional theory (DFT) calculations, this study investigated molecular-scale interactions between eight typical antibiotics from five categories and four DOM species (humic acid, L-tryptophan, chicken MDOM and pig MDOM). These molecular interactions were linked to field-relevant conditions via soil column experiments and hydraulic modeling. Results demonstrated that the extent of antibiotic-DOM binding was determined by molecular HOMO-LUMO energy gaps (ΔE), following the order: quinolones (QLs)>tetracyclines (TCs)>macrolides (MLs)>sulfonamides (SAs)>chloramphenicols (CAPs). Protein-like species exhibited stronger antibiotic affinity than humic acid (HA), with chicken MDOM showing higher reactivity than pig MDOM. MDOM impact on antibiotic leaching strongly depended on their molecular binding strength, governing soil-water interface behavior. MDOM acted as a mobile carrier for weakly-bound antibiotics, facilitating transport via competitive adsorption, whereas it enhanced the retention of strongly-bound antibiotics through co-adsorption. These findings bridge molecular interactions and macroscopic leaching behavior in soil, providing a scientific basis for improving risk assessment and sustainable manure management in agricultural systems.

Keywords: antibiotic manure DOM leaching molecular interactions density functional theory column experiment

Online: 10 February 2026

Fund:

This work was financially supported by the Science and Technology Research Program of Institute of Mountain Hazards and Environment, Chinese Academy of Sciences (IMHE-GJHZ-05), the National Natural Science Foundation of China (41771521) and the China Postdoctoral Science Foundation (2025M782503).

About author: Xinyu Liu, E-mail: xinyuliu@imde.ac.cn; #Correspondence Chen Liu, E-mail: chen1017@imde.ac.cn

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Xinyu Liu, Jianqiang Zhang, Xuyang Lu, Chen Liu. 2026. Impact of manure-derived dissolved organic matter on antibiotic transport in soil: A cross-scale study from molecular to column scale. Journal of Integrative Agriculture, Doi:10.1016/j.jia.2026.02.021

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