Yao Jingjing, Wen Jiayi, Li Haipu, Yang Ying
Center for Environment and Water Resources, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, PR China; Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, Changsha 410083, PR China.
Center for Environment and Water Resources, College of Chemistry and Chemical Engineering, Central South University, Changsha 410083, PR China; Key Laboratory of Hunan Province for Water Environment and Agriculture Product Safety, Changsha 410083, PR China.
J Hazard Mater. 2022 Feb 5;423(Pt B):127131. doi: 10.1016/j.jhazmat.2021.127131. Epub 2021 Sep 10.
The pervasiveness of microplastics (MPs), which can absorb pharmaceuticals and personal care products (PPCPs), has a certain impact on pollutant migration in natural waters. The adsorption behaviors of PPCPs on the aged polypropylene (PP) followed the pseudo-second-order kinetics and Langmuir isotherm, and the adsorption capacity (q) on the aged PP was much higher than that on the fresh PP. The Weber-Morris and Boyd models confirmed that the liquid-film and intra-particle diffusion affected the adsorption of PPCPs on the aged PP while the surface diffusion was a rate-limiting step for the fresh PP. The analysis of SEM-EDS, BET, FT-IR, and XPS further showed that changes in the type and content of the surface functional groups of PP led to differences in adsorption capacity and adsorption interactions. The Dragon-descriptor-based LFER and the quantum-chemical-descriptor-based QSAR models reflected the difference in adsorption interaction mechanisms. The examined models showed that the adsorption of the fresh PP toward PPCPs relied on hydrophobic and hydrogen bonding interaction, while for the aged PP electrostatic interaction and hydrogen bonding controlled the adsorption. The findings clarified interactions between PPCPs and MPs and provided a theoretical basis for the assessment of environmental behavior and ecological risk when MPs and PPCPs coexist.
微塑料（MPs）普遍存在，能够吸附药品和个人护理产品（PPCPs），这对天然水体中的污染物迁移有一定影响。PPCPs在老化聚丙烯（PP）上的吸附行为符合准二级动力学和朗缪尔等温线，且其在老化PP上的吸附容量（q）远高于新鲜PP。韦伯-莫里斯模型和博伊德模型证实，液膜扩散和颗粒内扩散影响PPCPs在老化PP上的吸附，而表面扩散是新鲜PP吸附过程中的限速步骤。扫描电子显微镜-能谱分析（SEM-EDS）、比表面积分析（BET）、傅里叶变换红外光谱分析（FT-IR）和X射线光电子能谱分析（XPS）进一步表明，PP表面官能团类型和含量的变化导致吸附容量和吸附相互作用存在差异。基于龙格描述符的线性自由能关系（LFER）模型和基于量子化学描述符的定量构效关系（QSAR）模型反映了吸附相互作用机制的差异。所研究的模型表明，新鲜PP对PPCPs的吸附依赖于疏水作用和氢键相互作用，而老化PP的吸附则由静电作用和氢键控制。这些研究结果阐明了PPCPs与MPs之间的相互作用，为评估MPs和PPCPs共存时的环境行为和生态风险提供了理论依据。
