(Very) polar organic compounds in the Danube river basin: a non-target screening workflow and prioritization strategy for extracting highly confident features

Minkus, Susanne; Bieber, Stefan; Letzel, Thomas

doi:10.1039/d1ay00434d

Cited by 6 publications

(9 citation statements)

References 25 publications

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“…There are several openly accessible platforms such as XCMS [43], MZmine [44], FOR-IDENT [45] and patRoon [46], which cover parts of or the entire NTS data evaluation and prioritization [48] adapted with polarity extended chromatography [49] process. Using polarity extended chromatography, HRMS, FOR-IDENT and compound databases, several vPvM substances (in the log D ow range from − 9 to + 9) such as N,N′-ethylenedi(diacetamide) [12] or 4-hydroxy-2,2,6,6-tetramethylpiperidine-1-ethanol [47] could be identified in surface waters and other aqueous samples [12,40,[42][43][44]. By comparing physicochemical properties of suspect substances with target substances, information can be gained as to whether the suspect substance can be found with a given analytical method.…”

Section: Getting In Control Of Analytical Methods and Monitoring Of P...mentioning

confidence: 99%

Getting in control of persistent, mobile and toxic (PMT) and very persistent and very mobile (vPvM) substances to protect water resources: strategies from diverse perspectives

et al. 2022

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Background Safe and clean drinking water is essential for human life. Persistent, mobile and toxic (PMT) substances and/or very persistent and very mobile (vPvM) substances are an important group of substances for which additional measures to protect water resources may be needed to avoid negative environmental and human health effects. PMT/vPvM substances do not sufficiently biodegrade in the environment, they can travel long distances with water and are toxic (those that are PMT substances) to the environment and/or human health. PMT/vPvM substance research and regulation is arguably in its infancy and in order to get in control of these substances the following (non-exhaustive list of) knowledge gaps should to be addressed: environmental occurrence; the suitability of currently available analytical methods; the effectiveness and availability of treatment technologies; the ability of regional governance and industrial stewardship to contribute to safe drinking water while supporting innovation; the ways in which policies and regulations can be used most effectively to govern these substances; and, the identification of safe and sustainable alternatives. Methods The work is the outcome of the third PMT workshop, held in March 2021, that brought together diverse scientists, regulators, NGOs, and representatives from the water sector and the chemical sector, all concerned with protecting the quality of our water resources. The online workshop was attended by over 700 people. The knowledge gaps above were discussed in the presentations given and the attendees were invited to provide their opinions about knowledge gaps related to PMT/vPvM substance research and regulation. Results Strategies to closing the knowledge, technical and practical gaps to get in control of PMT/vPvM substances can be rooted in the Chemicals Strategy for Sustainability Towards a Toxic Free Environment from the European Commission, as well as recent advances in the research and industrial stewardship. Key to closing these gaps are: (i) advancing remediation and removal strategies for PMT/vPvM substances that are already in the environment, however this is not an effective long-term strategy; (ii) clear and harmonized definitions of PMT/vPvM substances across diverse European and international legislations; (iii) ensuring wider availability of analytical methods and reference standards; (iv) addressing data gaps related to persistence, mobility and toxicity of chemical substances, particularly transformation products and those within complex substance mixtures; and (v) advancing monitoring and risk assessment tools for stewardship and regulatory compliance. The two most effective ways to get in control were identified to be source control through risk governance efforts, and enhancing market incentives for alternatives to PMT/vPvM substances by using safe and sustainable by design strategies.

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Section: Getting In Control Of Analytical Methods and Monitoring Of P...mentioning

confidence: 99%

Getting in control of persistent, mobile and toxic (PMT) and very persistent and very mobile (vPvM) substances to protect water resources: strategies from diverse perspectives

et al. 2022

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“…Chromatographic parameters such as RT can be connected to the physicochemical properties of an analyte. Our group demonstrated the benefits of this relationship by filtering for polar compound candidates 51,52 . NTS measurements were carried out on a chromatographic setup comprising reversed‐phase LC (RPLC) coupled in series to hydrophilic interaction liquid chromatography (HILIC) for the separation of analytes of an extended polarity range 53 .…”

Section: Prioritizationmentioning

confidence: 99%

Section: Prioritizationmentioning

confidence: 99%

“…Our group demonstrated the benefits of this relationship by filtering for polar compound candidates. 51 , 52 NTS measurements were carried out on a chromatographic setup comprising reversed‐phase LC (RPLC) coupled in series to hydrophilic interaction liquid chromatography (HILIC) for the separation of analytes of an extended polarity range. 53 Features eluting from the HILIC column were annotated using a compound database specialized in water analysis, namely the STOFF‐IDENT 47 on the FOR‐IDENT platform ( https://water.for‐ident.org ).…”

Section: Prioritizationmentioning

confidence: 99%

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Spotlight on mass spectrometric non‐target screening analysis: Advanced data processing methods recently communicated for extracting, prioritizing and quantifying features

Minkus

Bieber

Letzel

2022

Analytical Science Advances

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Non‐target screening of trace organic compounds complements routine monitoring of water bodies. So‐called features need to be extracted from the raw data that preferably represent a chemical compound. Relevant features need to be prioritized and further be interpreted, for instance by identifying them. Finally, quantitative data is required to assess the risks of a detected compound. This review presents recent and noteworthy contributions to the processing of non‐target screening (NTS) data, prioritization of features as well as (semi‐) quantitative methods that do not require analytical standards. The focus lies on environmental water samples measured by liquid chromatography, electrospray ionization and high‐resolution mass spectrometry. Examples for fully‐integrated data processing workflows are given with options for parameter optimization and choosing between different feature extraction algorithms to increase feature coverage. The regions of interest‐multivariate curve resolution method is reviewed which combines a data compression alternative with chemometric feature extraction. Furthermore, prioritization strategies based on a confined chemical space for annotation, guidance by targeted analysis and signal intensity are presented. Exploiting the retention time (RT) as diagnostic evidence for NTS investigations is highlighted by discussing RT indexing and prediction using quantitative structure‐retention relationship models. Finally, a seminal technology for quantitative NTS is discussed without the need for analytical standards based on predicting ionization efficiencies.

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“…Many parts of the world do not have advanced water purification technologies to deal with diverse organic chemical pollutants, nor do they have active drinking water monitoring programs capable of identifying emerging substances. Recent high-resolution, nontarget approaches are helping to identify many previously unknown substances in freshwater resources, but at the same time these methods also indicate the presence of an even larger number of substances, such as transformation products, that are unknown and need to be identified. ,,, For these reasons, researchers and regulators are currently focusing on understanding the identity, sources, distribution, and uses of the diverse organic chemicals that are increasingly detected in drinking water sources, particularly those that are persistent and mobile.…”

Section: Introductionmentioning

confidence: 99%

Assessing the Persistence and Mobility of Organic Substances to Protect Freshwater Resources

Arp

Hale

2022

ACS Environ. Au

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Persistent and mobile organic substances are those with the highest propensity to be widely distributed in groundwater and thereby, when emitted at low-levels, to contaminate drinking water extraction points and freshwater environments. To prevent such contamination, the European Commission is in the process of introducing new hazard classes for persistent, mobile, and toxic (PMT) and very persistent and very mobile (vPvM) substances within its key chemical regulations CLP and REACH. The assessment of persistence in these regulations will likely be based on simulated half-life, t 1/2 , thresholds; the assessment of mobility will likely be based on organic carbon−water distribution coefficient, K OC , thresholds. This study reviews the use of t 1/2 and K OC to describe persistence and mobility, considering the theory, history, suitability, data limitations, estimation methods, and alternative parameters. For this purpose, t 1/2 , K OC , and alternative parameters were compiled for substances registered under REACH, known transformation products, and substances detected in wastewater treatment plant effluent, surface water, bank filtrate, groundwater, raw water, and drinking water. Experimental t 1/2 values were rare and only available for 2.2% of the 14 203 unique chemicals identified. K OC data were only available for a fifth of the substances. Therefore, the usage of alternative screening parameters was investigated to predict t 1/2 and K OC values, to assist weight-of-evidence based PMT/vPvM hazard assessments. Even when considering screening parameters, for 41% of substances, PMT/vPvM assessments could not be made due to data gaps; for 23% of substances, PMT/vPvM assessments were ambiguous. Further effort is needed to close these substantial data gaps. However, when data is available, the use of t 1/2 and K OC is considered fit-for-purpose for defining PMT/vPvM thresholds. Using currently discussed threshold values, between 1.9 and 2.6% of REACH registered substances were identified as PMT/vPvM. Among the REACH registered substances detected in drinking water sources, 24−30% were PMT/ vPvM substances.

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(Very) polar organic compounds in the Danube river basin: a non-target screening workflow and prioritization strategy for extracting highly confident features

Abstract: Since the recognition of the “analytical gap” more and more research has been focused on the analysis of (very) polar organic compounds as they tend to be persistent and mobile...

Cited by 6 publications

References 25 publications

Getting in control of persistent, mobile and toxic (PMT) and very persistent and very mobile (vPvM) substances to protect water resources: strategies from diverse perspectives

Getting in control of persistent, mobile and toxic (PMT) and very persistent and very mobile (vPvM) substances to protect water resources: strategies from diverse perspectives

Spotlight on mass spectrometric non‐target screening analysis: Advanced data processing methods recently communicated for extracting, prioritizing and quantifying features

Assessing the Persistence and Mobility of Organic Substances to Protect Freshwater Resources

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