Occurrence and distribution of emerging micropollutants in the central part of the German Bight.

Micropollutants (MPs) are transported via rivers from industrial and urban areas to the German Bight (G.B.).

Identification and trend analysis of organic cationic contaminants via non-target screening in suspended particulate matter of the German rivers Rhine and Saar.

Non-target screening of suspended particulate matter (SPM), collected from the German rivers Rhine and Saar, was conducted with the goal of identifying organic, permanent cationic contaminants and of estimating their temporal trends over an extended period. Therefore, annual composite samples of SPM, provided by the German Environmental Specimen Bank, were extracted and analyzed with high resolution LC-QToF-MS/MS. To facilitate the identification of substances belonging to the class "permanent cations", prioritization methods were applied utilizing the physicochemical properties of these compounds.

Making waves: Time for chemical surface water quality monitoring to catch up with its technical potential.

A comprehensive real-time evaluation of the chemical status of surface water bodies is still utopian, but in our opinion, it is time to use the momentum delivered by recent advanced technical, infrastructural, and societal developments to get significantly closer. Procedures like inline and online analysis (in situ or in a bypass) with close to real-time analysis and data provision are already available in several industrial sectors. In contrast, atline and offline analysis involving manual sampling and time-decoupled analysis in the laboratory is still common practice in aqueous environmental monitoring.

Ozonation of Sitagliptin: Removal Kinetics and Elucidation of Oxidative Transformation Products.

Due to the increasing use and high excretion rates, high quantities of the antidiabetic drug sitagliptin (STG) enter wastewater treatment plants (WWTPs). In conventional biological treatment, only a moderate removal was achieved, and thus, STG can be detected in WWTP effluents with concentrations in the higher ng/L range. Ozonation is a widely discussed technique for advanced wastewater treatment.

Application of a non-target workflow for the identification of specific contaminants using the example of the Nidda river basin.

Non-target screening of water samples from the Nidda river basin in central Germany was conducted with the goal to identify previously unknown chemical contaminants and their emission sources. The focus was on organic, water-borne contaminants which were not typical to municipal wastewater. Grab samples of river water from 13 locations on the Nidda and 15 of its tributaries, in sum 112 samples, were analysed with high resolution LC-QToF-MS/MS.

Biological transformation of fexofenadine and sitagliptin by carrier-attached biomass and suspended sludge from a hybrid moving bed biofilm reactor.

Laboratory-scale experiments were conducted to investigate the (bio)transformation of the antidiabetic sitagliptin (STG) and the antihistamine fexofenadine (FXF) during wastewater treatment. As inoculum either attached-growth on carriers or suspended sludge from a hybrid moving bed biofilm reactor (HMBBR) was used. Both target compounds were incubated in degradation experiments and quantified via LC-MS/MS for degradation kinetics.

Comparing mass, retention time and tandem mass spectra as criteria for the automated screening of small molecules in aqueous environmental samples analyzed by liquid chromatography/quadrupole time-of-flight tandem mass spectrometry.

Rationale: The adoption of database screening using high-resolution liquid chromatography/mass spectrometry data is promising as a river water monitoring and surveillance tool but depends on the ability to perform reliable data processing on a large number of samples in a unified workflow. Strategies to minimize errors have been proposed but automated procedures are rare.

Methods: High-resolution LC/ESI-QTOFMS/MS in data-dependent MS acquisition mode was performed for the analysis of surface water samples by direct injection.

Capturing the oxic transformation of iopromide - A useful tool for an improved characterization of predominant redox conditions and the removal of trace organic compounds in biofiltration systems?

The biological degradation of many trace organic compounds has been reported to be strongly redox dependent. The traditional characterization of redox conditions using the succession of inorganic electron acceptors such as dissolved oxygen and nitrate falls short in accurately describing the critical transition state between oxic and suboxic conditions. Novel monitoring strategies using intrinsic redox tracers might be suitable to close that gap.

Comprehensive analysis of antagonistic endocrine activity during ozone treatment of hospital wastewater.

To reduce the discharge of micropollutants, advanced wastewater treatment methods were investigated in the last years. Estrogenic effects were found to be reduced by ozonation. These activities are usually measured using genetically modified cell-based tests.

Transformation, CO formation and uptake of four organic micropollutants by carrier-attached microorganisms.

A tiered process was developed to assess the transformation, CO formation and uptake of four organic micropollutants by carrier-attached microorganisms from two municipal wastewater treatment plants. At the first tier, primary transformation of ibuprofen, naproxen, diclofenac, and mecoprop by carrier-attached microorganisms was shown by the dissipation of the target compounds and the formation of five transformation products using LC-tandem MS. At the second tier, the microbial cleavage of the four organic micropollutants was confirmed with C-labeled micropollutants through liquid scintillation counting of the CO formed.

Quantification of more than 150 micropollutants including transformation products in aqueous samples by liquid chromatography-tandem mass spectrometry using scheduled multiple reaction monitoring.

A direct injection, multi residue analytical method separated in two chromatographic runs was developed utilizing scheduled analysis to simultaneously quantify 154 compounds, 84 precursors and 70 transformation products (TPs)/metabolites. Improvements in the chromatographic data quality, sensitivity and reproducibility were achieved by scheduling the analysis of each analyte into pre-determined retention time windows. This study shows the influence of the scan time on the dwell time and the number of data points per peak as well as the effect on the precision of analysis.

Evaluation of the short-term fate and transport of chemicals of emerging concern during soil-aquifer treatment using select transformation products as intrinsic redox-sensitive tracers.

In this study, known products from oxic transformation of the X-ray contrast medium iopromide were introduced for the first time as intrinsic tracer for in situ characterization of the transition zone between oxic and suboxic conditions during the initial phase of soil-aquifer treatment (SAT). Two wet-dry cycles of a full-scale infiltration basin were monitored to characterize hydraulic retention times, redox conditions, removal of bulk organic parameters and the fate of chemicals of emerging concern (CECs). Tracer tests at the site showed an average hydraulic retention time of <20h before collection in drainage pipes located approximately 1.

Transformation of diclofenac in hybrid biofilm-activated sludge processes.

The biotransformation of diclofenac during wastewater treatment was investigated. Attached growth biomass from a carrier-filled compartment of a hybrid-MBBR at the wastewater treatment plant (WWTP) in Bad Ragaz, Switzerland was used to test the biotransformation. Laboratory-scale incubation experiments were performed with diclofenac and carriers and high-resolution LC-QTof-MS was implemented to monitor the biotransformation.

Ozonation of pyridine and other N-heterocyclic aromatic compounds: Kinetics, stoichiometry, identification of products and elucidation of pathways.

Pyridine, pyridazine, pyrimidine and pyrazine were investigated in their reaction with ozone. These compounds are archetypes for heterocyclic aromatic amines, a structural unit that is often present in pharmaceuticals, pesticides and dyestuffs (e.g.

Ozonation of piperidine, piperazine and morpholine: Kinetics, stoichiometry, product formation and mechanistic considerations.

Piperidine, piperazine and morpholine as archetypes for secondary heterocyclic amines, a structural unit that is often present in pharmaceuticals (e.g., ritalin, cetirizine, timolol, ciprofloxacin) were investigated in their reaction with ozone.

New insights into the transformation of trimethoprim during biological wastewater treatment.

The antibiotic trimethoprim (TMP), a micropollutant found at μg/L levels in raw wastewater, was investigated with regard to its (bio)transformation during biological wastewater treatment. A pilot-scale, nitrifying/denitrifying Sequencing Batch Reactor (SBR) fed with municipal wastewater was monitored for TMP removal during a 16-month monitoring study. Laboratory-scaled bioreactors spiked with TMP were applied to identify the transformation products (TPs).

Comparisons between abiotic nitration and biotransformation reactions of phenolic micropollutants in activated sludge.

The transformation of selected phenolic substances was investigated during biological wastewater treatment. A main emphasis was put on the relevance of abiotic processes leading to toxic nitrophenolic transformation products (TPs). Due to their environmental relevance, the antiseptic ortho-phenylphenol (OPP), the plastics additive bisphenol A (BPA) and the psychoactive drug dextrorphan have been studied.

HMDB: the Human Metabolome Database.

The Human Metabolome Database (HMDB) is currently the most complete and comprehensive curated collection of human metabolite and human metabolism data in the world. It contains records for more than 2180 endogenous metabolites with information gathered from thousands of books, journal articles and electronic databases. In addition to its comprehensive literature-derived data, the HMDB also contains an extensive collection of experimental metabolite concentration data compiled from hundreds of mass spectra (MS) and Nuclear Magnetic resonance (NMR) metabolomic analyses performed on urine, blood and cerebrospinal fluid samples.