Screening for pharmaceutical transformation products formed in river sediment by combining ultrahigh performance liquid chromatography/high resolution mass spectrometry with a rapid data-processing method

Li, Zhe; Maier, Michael P.; Radke, Michael

doi:10.1016/j.aca.2013.12.012

Cited by 66 publications

(74 citation statements)

References 35 publications

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“…[16][17][18][19][20][21] These techniques are enabled by high-resolution mass spectrometry (HRMS). Most studies are initially based on laboratory experiments at elevated concentrations to facilitate the identication of TPs, [22][23][24] which are then searched for in environmental samples. 16,25,26 Strategies have also been developed to assist and simplify the detection of TPs directly in natural waters and wastewater, based on the use of characteristic fragmentation 27,28 or mass defect ltering.…”

Section: Introductionmentioning

confidence: 99%

A strategic screening approach to identify transformation products of organic micropollutants formed in natural waters

Kaserzon

Plassmann

et al. 2017

Environ. Sci.: Processes Impacts

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Many transformation products (TPs) from organic micropollutants are not included in routine environmental monitoring programs due to limited knowledge of their occurrence and fate. An efficient method to identify and prioritize critical compounds in terms of environmental relevance is needed. In this study, we applied a strategic screening approach based on a case-control concept to identify TPs formed along wastewater-impacted rivers. Time-integrated samples were collected over one week at both ends of a river stretch downstream of a wastewater treatment plant (WWTP) outfall and were analyzed by ultrahigh performance liquid chromatography interfaced with quadrupole time-of-flight mass spectrometry (UHPLC-QToF-MS/MS). The screening procedure of the high-resolution MS (HRMS) datasets consisted of three major steps: (i) screening for parent compounds (PCs) attenuated along the stretch; (ii) prediction of potential TPs from these PCs; and (iii) screening for TPs from this list with an increasing trend along the stretch. In total, 32 PCs decreased along the investigated river stretches. From these PCs, eight TPs had increasing concentrations along the studied stretches and could be tentatively identified. The identification of one TP (benzamide) was confirmed by its corresponding reference standard, while no standards were available for the remaining TPs. Environmental impactOrganic micropollutants are continuously discharged from wastewater treatment plants into receiving aquatic systems where they undergo further transformation. The number of unknown transformation products is large; hence prioritizations for analysis and risk assessment are needed. We established a strategic screening approach to identify micropollutant transformation products formed in wastewater-impacted rivers. The essential case-control concept effectively allocates attenuating parent micropollutants and transformation products generated in situ. Our screening concept can be applied in process-oriented studies at both laboratory and eld scale to identify unknown transformation products prioritized for further investigation. EU chemical legislation calls for hazard assessments of formed transformation products, when motivated. The concept presented in this study can help to identify such transformation products, and thereby contribute to a more comprehensive risk assessment for parent chemicals.

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Section: Introductionmentioning

confidence: 99%

A strategic screening approach to identify transformation products of organic micropollutants formed in natural waters

Kaserzon

Plassmann

et al. 2017

Environ. Sci.: Processes Impacts

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“…The complexity of the screening techniques applied increased in recent years and a variety of algorithms were written to automate the screening procedure. In general, the first step is to construct XICs around the exact mass of the suspects [32,42,51,73] or to perform a non-target peak picking on the chromatograms [7][8][9]52,80]. The latter requires a powerful algorithm, which can find all the peaks in a chromatogram, but has the advantage that it lists the m/z and retention-time combination of all the peaks found in an easily searchable peak list.…”

Section: Suspect Versus Non-target Screeningmentioning

confidence: 98%

“…In the majority of these studies, the suspects were anthropogenic contaminants, which are known to occur in the aquatic environment (e.g., several pharmaceuticals, personal-care products and pesticides, and different classes of chemicals, such as surfactants, having homologous series). A recent trend is that potential water contaminants are selected based on the local supply or use of pharmaceuticals and industrial chemicals [8,75], or based on predicted or known transformation products of pharmaceuticals and pesticides [9,80]. The complexity of the screening techniques applied increased in recent years and a variety of algorithms were written to automate the screening procedure.…”

Section: Suspect Versus Non-target Screeningmentioning

confidence: 99%

“…Second, several peak-noise-differentiation strategies, such as blank-subtraction [7][8][9]52,74,80], signal-to-noise [52], signal-intensity [9,32,52] and peak-shape [8,52] filters, have been applied in order to reduce the number of (noise) peaks that are unlikely to be related to analytes. Besides removing noise peaks, there is the risk that true peaks are omitted (i.e., false negatives).…”

Section: Identification Refinement and Confirmationmentioning

confidence: 99%

See 1 more Smart Citation

Trends in liquid chromatography coupled to high-resolution mass spectrometry for multi-residue analysis of organic micropollutants in aquatic environments

Vergeynst

Langenhove

Demeestere

2015

TrAC Trends in Analytical Chemistry

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“…Open-source software is used for peak peaking (e.g., MZmine) and processing of the chromatograms (e.g., enviMass), by noise removal and blank subtraction. Then, a meaningful time trend is acquired and the remaining candidate peaks are compared with a list from UM-PPS or literature for tentative identification [87].…”

Section: Suspect Screening -Prediction Of Transformation Productsmentioning

confidence: 99%

Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

Bletsou

Jeon

Hollender

et al. 2015

TrAC Trends in Analytical Chemistry

294

184

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A B S T R A C TIdentification of transformation products (TPs) of emerging pollutants is challenging, due to the vast number of compounds, mostly unknown, the complexity of the matrices and their often low concentrations, requiring highly selective, highly sensitive techniques. We compile background information on biotic and abiotic formation of TPs and analytical developments over the past five years. We present a database of biotic or abiotic TPs compiled from those identified in recent years. We discuss mass spectrometric (MS) techniques and workflows for target, suspect and non-target screening of TPs with emphasis on liquid chromatography coupled to MS (LC-MS). Both low-and high-resolution (HR) mass analyzers have been applied, but HR-MS is the technique of choice, due to its high confirmatory capabilities, derived from the high resolving power and the mass accuracy in MS and MS/MS modes, and the sophisticated software developed.

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Screening for pharmaceutical transformation products formed in river sediment by combining ultrahigh performance liquid chromatography/high resolution mass spectrometry with a rapid data-processing method

Cited by 66 publications

References 35 publications

A strategic screening approach to identify transformation products of organic micropollutants formed in natural waters

A strategic screening approach to identify transformation products of organic micropollutants formed in natural waters

Trends in liquid chromatography coupled to high-resolution mass spectrometry for multi-residue analysis of organic micropollutants in aquatic environments

Targeted and non-targeted liquid chromatography-mass spectrometric workflows for identification of transformation products of emerging pollutants in the aquatic environment

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