Bypassing the Identification: MS2Quant for Concentration Estimations of Chemicals Detected with Nontarget LC-HRMS from MS Data.

Nontarget analysis by liquid chromatography-high-resolution mass spectrometry (LC-HRMS) is now widely used to detect pollutants in the environment. Shifting away from targeted methods has led to detection of previously unseen chemicals, and assessing the risk posed by these newly detected chemicals is an important challenge. Assessing exposure and toxicity of chemicals detected with nontarget HRMS is highly dependent on the knowledge of the structure of the chemical.

MS2Tox Machine Learning Tool for Predicting the Ecotoxicity of Unidentified Chemicals in Water by Nontarget LC-HRMS.

To achieve water quality objectives of the zero pollution action plan in Europe, rapid methods are needed to identify the presence of toxic substances in complex water samples. However, only a small fraction of chemicals detected with nontarget high-resolution mass spectrometry can be identified, and fewer have ecotoxicological data available. We hypothesized that ecotoxicological data could be predicted for unknown molecular features in data-rich high-resolution mass spectrometry (HRMS) spectra, thereby circumventing time-consuming steps of molecular identification and rapidly flagging molecules of potentially high toxicity in complex samples.

Variability in Toxicity of Plastic Leachates as a Function of Weathering and Polymer Type: A Screening Study with the Copepod .

AbstractThe production and use of plastic over many decades has resulted in its accumulation in the world's oceans. Plastic debris poses a range of potential risks to the marine environment and its biota. Especially, the potential hazards of small plastic debris and chemicals associated with plastic have not been extensively studied.

Calmodulin inhibition as a mode of action of antifungal imidazole pharmaceuticals in non-target organisms.

To improve assessment of risks associated with pharmaceutical contamination of the environment, it is crucial to understand effects and mode of action of drugs in non-target species. The evidence is accumulating that species with well-conserved drug targets are prone to be at risk when exposed to pharmaceuticals. An interesting group of pharmaceuticals released into the environment is imidazoles, antifungal agents with inhibition of ergosterol synthesis as a primary mode of action in fungi.

Bioaccumulation Potential of CPs in Aquatic Organisms: Uptake and Depuration in .

Chlorinated paraffins (CPs) are industrial chemicals, subdivided into three categories: short chain (SCCPs), medium chain (MCCPs), and long chain (LCCPs) chlorinated paraffins. SCCPs are currently restricted in Europe and North America. MC and LCCPs are being used as substitution products, but there is a knowledge gap concerning their bioaccumulation potential in aquatic organisms.

Multiple biomarker responses in caged benthic gastropods after in situ exposure to Taihu Lake in China.

Background: Freshwater sediments have been recognized as a long-term sink and potential source for environmental pollutants released into the aquatic ecosystems. In this study, the sediment quality of Taihu Lake, which is susceptible to anthropogenic contamination, was assessed by a combination of chemical analytical and biological end points. Specifically, the snail was caged in situ at two locations representing different pollution levels for different exposure times (7, 14 and 21 days).

Partitioning of Chlorinated Paraffins (CPs) to Daphnia magna Overlaps between Restricted and in-Use Categories.

Chlorinated paraffins (CPs) are high-production volume industrial chemicals consisting of n-alkanes (with 10 to 30 carbon atoms in the chain) with chlorine content from 30 to 70% of weight. In Europe, the use of short chain chlorinated paraffins (SCCPs) has been restricted by the Stockholm Convention on POPs due to their PBT (persistent, bioaccumulative and toxic) properties. Medium (MCCPs) and long chain (LCCPs) chlorinated paraffins are used as substitution products.

Multi-level toxicity assessment of engineered cellulose nanofibrils in Daphnia magna.

Cellulose nanofibril (CNF)-based materials are increasingly used in industrial and commercial applications. However, the impacts of CNF on aquatic life are poorly understood, and there are concerns regarding their potential toxicity. Using a combination of standard ecotoxicological tests and feeding experiments, we assessed the effects of CNF exposure (0.

Temperature and food quantity effects on the harpacticoid copepod Nitocra spinipes: Combining in vivo bioassays with population modeling.

The harpacticoid copepod Nitocra spinipes has become a popular model species for toxicity testing over the past few decades. However, the combined influence of temperature and food shortage, two climate change-related stressors, has never been assessed in this species. Consequently, effects of three temperatures (15, 20 and 25°C) and six food regimes (between 0 and 5 × 105 algal cells/mL) on the life cycle of N.

Passive dosing of triclosan in multigeneration tests with copepods - stable exposure concentrations and effects at the low μg/L range.

Ecotoxicity testing is a crucial component of chemical risk assessment. Still, due to methodological difficulties related to controlling exposure concentrations over time, data on long-term effects of organic chemicals at low concentrations are limited. The aim of the present study was, therefore, to test the applicability of passive dosing to maintain stable concentrations of the organochlorine bacteriocide triclosan in the water phase during a 6-wk multigeneration population development test with the harpacticoid copepod Nitocra spinipes.

Bioassay battery interlaboratory investigation of emerging contaminants in spiked water extracts - Towards the implementation of bioanalytical monitoring tools in water quality assessment and monitoring.

Bioassays are particularly useful tools to link the chemical and ecological assessments in water quality monitoring. Different methods cover a broad range of toxicity mechanisms in diverse organisms, and account for risks posed by non-target compounds and mixtures. Many tests are already applied in chemical and waste assessments, and stakeholders from the science-police interface have recommended their integration in regulatory water quality monitoring.

Correction: The dilemma in prioritizing chemicals for environmental analysis: known versus unknown hazards.

Correction for 'The dilemma in prioritizing chemicals for environmental analysis: known versus unknown hazards' by Anna Sobek et al., Environ. Sci.

The dilemma in prioritizing chemicals for environmental analysis: known versus unknown hazards.

A major challenge for society is to manage the risks posed by the many chemicals continuously emitted to the environment. All chemicals in production and use cannot be monitored and science-based strategies for prioritization are essential. In this study we review available data to investigate which substances are included in environmental monitoring programs and published research studies reporting analyses of chemicals in Baltic Sea fish between 2000 and 2012.

Luminescent Nanocellulose Platform: From Controlled Graft Block Copolymerization to Biomarker Sensing.

A strategy is devised for the conversion of cellulose nanofibrils (CNF) into fluorescently labeled probes involving the synthesis of CNF-based macroinitiators that initiate radical polymerization of methyl acrylate and acrylic acid N-hydroxysuccinimide ester producing a graft block copolymer modified CNF. Finally, a luminescent probe (Lucifer yellow derivative) was labeled onto the modified CNF through an amidation reaction. The surface modification steps were verified with solid-state (13)C nuclear magnetic resonance (NMR) and Fourier transform infrared spectroscopy.

Bacteria-mediated effects of antibiotics on Daphnia nutrition.

In polluted environments, contaminant effects may be manifested via both direct toxicity to the host and changes in its microbiota, affecting bacteria-host interactions. In this context, particularly relevant is exposure to antibiotics released into environment. We examined effects of the antibiotic trimethoprim on microbiota of Daphnia magna and concomitant changes in the host feeding.

Improving environmental risk assessment of human pharmaceuticals.

This paper presents 10 recommendations for improving the European Medicines Agency's guidance for environmental risk assessment of human pharmaceutical products. The recommendations are based on up-to-date, available science in combination with experiences from other chemical frameworks such as the REACH-legislation for industrial chemicals. The recommendations concern: expanding the scope of the current guideline; requirements to assess the risk for development of antibiotic resistance; jointly performed assessments; refinement of the test proposal; mixture toxicity assessments on active pharmaceutical ingredients with similar modes of action; use of all available ecotoxicity studies; mandatory reviews; increased transparency; inclusion of emission data from production; and a risk management option.

Toxicity of leachate from weathering plastics: An exploratory screening study with Nitocra spinipes.

Between 60% and 80% of all marine litter is plastic. Leachate from plastics has previously been shown to cause acute toxicity in the freshwater species Daphnia magna. Here, we present an initial screening of the marine environmental hazard properties of leachates from weathering plastics to the marine harpacticoid copepod [Crustacea] Nitocra spinipes.

Feeding activity and xenobiotics modulate oxidative status in Daphnia magna: implications for ecotoxicological testing.

To apply biomarkers of oxidative stress in laboratory and field settings, an understanding of their responses to changes in physiological rates is important. The evidence is accumulating that caloric intake can increase production of reactive oxygen species and thus affect background variability of oxidative stress biomarkers in ecotoxicological testing. This study aimed to delineate effects of food intake and xenobiotics on oxidative biomarkers in Daphnia magna.

Identifying chemicals that are planetary boundary threats.

Rockström et al. proposed a set of planetary boundaries that delimit a "safe operating space for humanity". Many of the planetary boundaries that have so far been identified are determined by chemical agents.

Are pharmaceuticals with evolutionary conserved molecular drug targets more potent to cause toxic effects in non-target organisms?

The ubiquitous use of pharmaceuticals has resulted in a continuous discharge into wastewater and pharmaceuticals and their metabolites are found in the environment. Due to their design towards specific drug targets, pharmaceuticals may be therapeutically active already at low environmental concentrations. Several human drug targets are evolutionary conserved in aquatic organisms, raising concerns about effects of these pharmaceuticals in non-target organisms.

Confronting unknown planetary boundary threats from chemical pollution.

Rockström et al. proposed a set of planetary boundaries that delimitate a "safe operating space for humanity". One of the planetary boundaries is determined by "chemical pollution", however no clear definition was provided.

Are chemicals in articles an obstacle for reaching environmental goals? - Missing links in EU chemical management.

It is widely acknowledged that the management of risks associated with chemicals in articles needs to be improved. The EU environmental policy states that environmental damage should be rectified at source. It is therefore motivated that the risk management of substances in articles also takes particular consideration to those substances identified as posing a risk in different environmental compartments.