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
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https://doi.org/10.1016/j.scitotenv.2019.134218 |
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Title
Investigation of pharmaceuticals and their metabolites in Brazilian hospital wastewater by LC-QTOF MS screening combined with a preliminary exposure and in silico risk assessmentAuthor (s)
Date
2020Publisher
ElsevierISSN
0048-9697; 1879-1026Bibliographic citation
BECKER, Raquel Wielens, et al. 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. Science of The Total Environment, 2020, vol. 699, p. 134218Type
info:eu-repo/semantics/articlePublisher version
https://www.sciencedirect.com/science/article/pii/S0048969719341956Version
info:eu-repo/semantics/publishedVersionSubject
Abstract
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 ... [+]
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. [-]
Is part of
Science of The Total Environment, 2020, vol. 699, p. 134218Investigation project
The authors wish to thank Conselho Nacional de Desenvolvi-mento Científico e Tecnológico (CNPq) (Processos: 403051/2016-9 and 303474/2015-7). Dr. M. L. Wilde thanks the CNPq for hisPostdoctoral Research grant (Grant No. 155905/2018-0). This studywas financed in part by the Coordenação de Aperfeiçoamento dePessoal de Nível Superior-Brasil (CAPES)-Finance Code 001. Theauthors from Universitat Jaume I acknowledge the financial sup-port from Generalitat Valenciana (Research Group of Excellence,PrometeoII/2014/023)Rights
© 2019 Elsevier B.V. All rights reserved.
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