数字农科院2.0

DFT-guided design of biochar-based composites for photocatalytic degradation of fluoroquinolone antibiotics in soil-water systems: Non-targeted metabolomics and structural equation modeling

文献类型： 外文期刊

作者： Qilan Huang;Qianru Zhang;Shuwen Zhao;Xiaoming Chen;Huixin Guan;Jianqiao Liu

作者机构：

关键词： Biochar composites;Density functional theory;Fluoroquinolone antibiotics;Non-targeted metabolomics;Photocatalytic degradation

期刊名称： Journal of Hazardous Materials

ISSN： 1873-3336

年卷期： 2025 年 499 卷

页码：

收录情况： SCIE（2025版） ; ; EI（2025版）

摘要： The accumulation of fluoroquinolone antibiotics (FQs) in soil-plant systems causes ecotoxicity. Traditional photocatalysts have high electron-hole recombination and unknown degradation product toxicity, making multi-media treatment difficult. This study used DFT-guided Ce/MIL-88b-NH2@BC composites to elucidate FQs’ degradation mechanism of six FQs and assessed the effects of the composite on plant metabolism and system repair. By integrating non-targeted metabolomics and structural equation models, the “material-contaminant-plant” interaction network was analyzed. Ce/MIL-88b-NH2@BC achieved a 98.9 % FQs degradation rate in 90 min under UV–Vis light, dropping slightly to 82.5 % under sunlight. SO4·- and ·OH were the key radicals driving degradation pathways, such as piperazine ring rupture and decarboxylation, converting the parent FQs into low-toxicity substances. The content of FQs in lettuce leaves was less than or equal to 1 ng g⁻1, well below the planetary boundary (PB) of 153.7 μg kg⁻¹ of antibiotic concentrations in agricultural soils worldwide. Ce/MIL-88b-NH2@BC reduced plant toxicity by degrading pollutants, inhibiting overactivated stress pathways, restoring normal physiology, and shifting resources to growth-related metabolism. Structural equation models were used to quantify the relationships between key metabolites and plant physiological indices. The whole chain strategy of “computational design-experimental validation-system modeling” is pioneered in this study to provide a predictable intelligent solution for antibiotic pollution control.

分类号：

  • 相关文献

[1]Unveiling the reaction pathways in the degradation mechanism of enrofloxacin by hydroxyl radicals: A DFT and experiment study. Wenjing Liu,Aofan Wang,Xinruo Wang,Zhonghua Shen,Jishi Wang,Jie Ma,Yujie Zhao,Zeying He. 2025

[2]Integration of hyperspectral imaging, non-targeted metabolomics and machine learning for vigour prediction of naturally and accelerated aged sweetcorn seeds. Tingting Zhang,Long Lu,Ni Yang,Ian D. Fisk,Wensong Wei,Li Wang,Jing Li,Qun Sun,Rensen Zeng. 2023

[3]Profiling of dynamic changes in non-volatile metabolites of shaken black tea during the manufacturing process using targeted and non-targeted metabolomics analysis. Jinjin Xue,Panpan Liu,Guiyi Guo,Weiwei Wang,Jianyong Zhang,Wei Wang,Ting Le,Junfeng Yin,Dejiang Ni,Heyuan Jiang. 2022

[4]Identification of markers for tea authenticity assessment: Non-targeted metabolomics of highly similar oolong tea cultivars (Camellia sinensis var. sinensis). Jie Zhao,Wenwen Liu,Yan Chen,Xin Zhang,Xu Wang,Fuhua Wang,Yongzhong Qian,Jing Qiu. 2022

[5]Changes in postmortem metabolites profile of atypical and typical DFD beef. Ijaz M.,Zhang D.,Hou C.,Mahmood M.,Hussain Z.,Zheng X.,Li X.. 2022

[6]Bacterial community response in ginseng rhizosphere soil after Pseudomonas P1 inoculation integrating intracellular non-targeted metabolomics analysis. Sun H.,Shao C.,Liang H.,Qian J.,Jin Q.,Zhu J.,Zhang G.,Lv B.,Zhang Y.. 2024

[7]Effect of Sex on Intestinal Microbial Metabolites of Hainan Special Wild Boars. Xiaozhe Wang,Qiong Wen,Hongfen Wu,Wenchuan Peng,Keqi Cai,Zhen Tan,Wei Na,Kebang Wu. 2024

[8]Early life imidacloprid and copper exposure affects the gut microbiome, metabolism, and learning ability of honey bees (Apis mellifera). Xijie Li,Qihe Tang,Mengshang Hou,Yantao Pang,Dan Li,Yajuan Chen,Richan Fang,Yi Deng,Jun Zhang,Chonghui Zhao,Junjie Li,Yuan Chen,Yazhou Zhao,Jun Guo,Kai Qian. 2025

[9]Phosphatidic Acid Homeostasis and Membrane Lipid Remodeling Confer Salt Tolerance in Zoysia japonica by Stabilizing Metabolic Networks and a Putative SOS Signaling Activation. Qinhao Yang,Xiangcui Zeng,Zhenzhen Liu,Zhongkuan Liu,Qiannan Hu,Mingna Li. 2025

[10]Facile synthesis of modified carbon nitride with enhanced activity for photocatalytic degradation of atrazine. Xue Liu,Hao Zong,Xiaolei Tan,Xiaoyun Wang,Jun Qiu,Fanyu Kong,Jiguang Zhang,Song Fang. 2021

[11]Fe-doped WO3 nanoplates with excellent bifunctional performances: Gas sensing and visible light photocatalytic degradation. Hongjia Gao,Lianjie Zhu,Xue Peng,Xiaokun Zhou,Mo Qiu. 2022

[12]Novel bacterial cellulose-TiO2 stabilized Pickering emulsion for photocatalytic degradation. Li, Qi,Zhang, Yufei,Liu, Zengshe,Liu, Shilin,Huang, Fenghong,Zheng, Mingming. 2022

[13]Single platinum atoms anchored on holy carbon nitride for efficient photodegradation of sulfonylurea herbicide. Xue Liu,Shuaijun Wang,Weisong Yu,Jinqiang Zhang,Song Fang,Jiguang Zhang,Jun Qiu,Fanyu Kong,Xiaoguang Duan. 2022

[14]Mitigation of di-(2-ethylhexyl) phthalate contamination exposure over supramolecular organic heterojunction. Hailian Wei,Ling Cheng,Xianglong Yang,Qi Zhang,Jin Mao,Peiwu Li. 2024

[15]Synthesis, characterization, and enhanced photocatalytic dye degradation: Optimizing graphene-based ZnO-CdSe nanocomposites via response surface methodology. Mahmoud Mazarji,Niyaz Mohammad Mahmoodi,Gholamreza Nabi Bidhendi,Aohua Li,Mengtong Li,Anina James,Bahaaddin Mahmoodi,Junting Pan. 2025

[16]Visible light-driven activation of peroxymonosulfate by tubular O, S co-doped g-C3N4 for efficient aflatoxin B1 degradation in edible oils. Chen Hu,Chao Yang,Yihu Wang,Bo Li,Bangzhu Peng. 2025

[17]Addressing agricultural (micro)plastics pollution: The promises and perspectives of framework-based photocatalysis. Li, Shuyu,Gong, Ning,Lin, Zhi-Hao,Chen, Jing,Chen, Ge,Lv, Jun,Liu, Guangyang,Niu, Yi,Yao, Liao-Yuan,Xu, Donghui,Qin, Lin. 2025

[18]Electronic Structure Comparison between Pyrimorph and Its Phenyl Analog. Feng Zhen-Gao,Li Chang,Qin Zhao-Hai,Yuan Hui-Zhu. 2010

[19]Thermally induced isomerization of linoleic acid in soybean oil. Li, An,Li, Weiming,Wang, Feng,Ha, Yiming,Li, An,Yuan, Binfang.

[20]Antibody-free colorimetric determination of total aflatoxins by mercury(II)-mediated aggregation of lysine-functionalized gold nanoparticles. Du, Bibai,Xiao, Can,Zhou, Ying,Wu, Li,Zhao, Hong,Yang, Jingkui,He, Yujian,Wang, Peilong,Su, Xiaoou,Wu, Li,He, Yujian.

作者其他论文 更多>>