Sgariboldi Arianna, Posté Elena, Chirico Nicola, Sangion Alessandro, Evangelista Marco, Morosini Cristiana, Re Andrea, Torretta Vincenzo, Papa Ester
Department of Theoretical and Applied Sciences, University of Insubria, via J.H. Dunant 3, 21100 Varese, Italy.
Department of Science and High Technology, University of Insubria, via Valleggio 11, 22100 Como, Italy.
Toxics. 2024 Dec 25;13(1):6. doi: 10.3390/toxics13010006.
Pharmaceuticals and personal care products (PPCPs) are emerging contaminants (ECs), whose presence in the environment is of increasing concern due to their widespread use and possible detrimental effects on wildlife and humans. These chemicals may present multiple hazardous properties such as environmental persistence, toxicity, high mobility, and the potential for bioaccumulation. In this study, extended bibliographic research was conducted to characterize the removal efficiency (RE) of PPCPs in wastewater treatment plants (WWTPs) considering different technologies. Measured values of RE were collected from the literature or calculated for 251 compounds. The molecular structure of the 245 PPCPs were used as the input to generate predictions of multiple properties using several QSAR tools, such as the OECD Toolbox, OPERA, EPI Suite™, and QSAR-ME Profiler. These predictions were compared to regulatory thresholds to identify hazardous chemicals and to screen persistent, mobile and toxic (PMT) or persistent, bioaccumulative and toxic (PBT) substances. Finally, chemicals were prioritized by combining values of RE and QSAR predictions for multiple properties. A total of 16 out of the 245 molecules were prioritized as the most hazardous compounds to the aquatic environment and, among these, six were associated with potential risk due to their exposure concentrations reported in the literature.
药品和个人护理产品(PPCPs)是新兴污染物(ECs),由于其广泛使用以及对野生动物和人类可能产生的有害影响,它们在环境中的存在日益受到关注。这些化学物质可能具有多种危险特性,如环境持久性、毒性、高迁移性以及生物累积潜力。在本研究中,进行了扩展的文献研究,以表征考虑不同技术的污水处理厂(WWTPs)中PPCPs的去除效率(RE)。从文献中收集了RE的测量值,或针对251种化合物进行了计算。使用几种QSAR工具,如经合组织工具箱、OPERA、EPI Suite™和QSAR-ME Profiler,将245种PPCPs的分子结构作为输入来生成多种性质的预测。将这些预测与监管阈值进行比较,以识别危险化学品,并筛选持久性、迁移性和毒性(PMT)或持久性、生物累积性和毒性(PBT)物质。最后,通过结合RE值和多种性质的QSAR预测对化学品进行排序。245种分子中共有16种被列为对水生环境最危险的化合物,其中六种由于文献中报道的暴露浓度而存在潜在风险。