The presence of pharmaceuticals and personal care products (PPCPs) in natural water resources due to incomplete removal in Wastewater Treatment Plants (WWTPs) is a serious environmental concern at present. In this work, the effects of three pharmaceuticals (propranolol, triclosan, and nimesulide) on Gammarus pulex metabolic profiles at different doses and times of exposure have been investigated by liquid chromatography coupled to high-resolution mass spectrometry (LC-HRMS). The complex data sets generated in the different exposure experiments were analyzed with the ROIMCR procedure, based on the selection of the MS regions of interest (ROI) data and on their analysis by the Multivariate Curve-Resolution Alternating Least Squares (MCR-ALS) chemometrics method. This approach, allowed the resolution and identification of the metabolites present in the analyzed samples, as well as the estimation of their concentration changes due to the exposure experiments. ANOVA Simultaneous Component Analysis (ASCA) and Partial Least Squares Discriminant Analysis (PLS-DA) were then conducted to assess the changes in the concentration of the metabolites for the three pharmaceuticals at the different conditions of exposure. The three tested pharmaceuticals changed the concentrations of metabolites, which were related to different KEGG functional classes. These changes summarize the biochemical response of Gammarus pulex to the exposure by the three investigated pharmaceuticals. Possible pathway alterations related to protein synthesis and oxidative stress were observed in the concentration of identified metabolites.

由于废水处理厂（WWTP）中的清除不完全，天然水资源中存在药品和个人护理产品（PPCP）是目前严重的环境问题。在这项工作中，三种药物（普萘洛尔，三氯生和尼美舒利）对γ豆浆的影响已经通过液相色谱与高分辨率质谱法（LC-HRMS）进行了研究，研究了不同剂量和暴露时间下的代谢情况。在ROMSCR程序的基础上，根据MS感兴趣区域（ROI）数据的选择并通过多元曲线分辨率交替最小二乘（MCR-ALS）化学计量学对其进行分析，使用ROIMCR程序分析了在不同暴露实验中生成的复杂数据集。方法。这种方法可以解析和鉴定分析样品中存在的代谢物，并估算由于暴露实验而引起的浓度变化。然后进行了ANOVA同时成分分析（ASCA）和偏最小二乘判别分析（PLS-DA），以评估在不同暴露条件下这三种药物的代谢物浓度变化。三种测试药物改变了代谢物的浓度，这与不同的KEGG功能类别有关。这些变化总结了γ射线对三种药物的暴露情况。在鉴定出的代谢产物浓度中观察到与蛋白质合成和氧化应激相关的可能途径改变。