Investigation of pharmaceuticals and their metabolites in Brazilian hospital wastewater by LC-QTOF MS screening combined with a preliminary exposure and in silico risk assessment
| Autor: | Félix Hernández, Raquel W. Becker, Elisabeth Cuervo Lumbaque, Carla Sirtori, Tainá Flores da Rosa, Marcelo Luis Wilde, María Ibáñez |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Environmental Engineering
010504 meteorology & atmospheric sciences In silico 010501 environmental sciences Wastewater suspect screening 01 natural sciences Risk Assessment Screening analysis Lc qtof ms pharmaceutical metabolites Tandem Mass Spectrometry Environmental Chemistry Computer Simulation Waste Management and Disposal 0105 earth and related environmental sciences Chromatography Chemistry Pollution Hospitals Pharmaceutical Preparations high resolution mass spectrometry Aquatic environment hospital wastewater Risk assessment Water Pollutants Chemical Chromatography Liquid Environmental Monitoring |
| Zdroj: | The Science of the total environment. 699 |
| ISSN: | 1879-1026 |
| Popis: | This work evaluates the occurrence of pharmaceuticals, with special emphasis on their metabolites, in raw hospital wastewater (HWW) using wide-scope screening based on liquid chromatography coupled to high resolution mass spectrometry. The applied strategy uses an extended purpose-built database, containing >1000 pharmaceuticals and 250 metabolites. Raw HWW samples from a hospital located in south Brazil were collected over six months, with a monthly sampling frequency. Accurate-mass full-spectrum data provided by quadrupole-time of flight MS allowed the identification of 43 pharmaceuticals and up to 31 metabolites in the samples under study. Additionally, other four metabolites not included in the initial database could be identified using a complementary strategy based on the common fragmentation pathway between the parent compound and its metabolites. Nine metabolites derived from four pharmaceuticals were identified in the raw HWW samples, whereas their parent compounds were not found in these samples. The results of this work illustrate the importance of including not only parent pharmaceuticals but also their main metabolites in screening analysis. Besides, the inclusion of in silico QSAR predictions allowed assessing the environmental fate and effect of pharmaceuticals and metabolites in terms of biodegradability, as possible Persistent, Bioaccumulative and Toxic (PBT) compounds, and their potential hazard to the aquatic environment. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect