Aquaplexus WP2 aims at optimizing, validating, and harmonizing non-target screening (NTS) methods to develop the tool for future ground- and drinking water monitoring in Denmark.

A complementary set of analytical methods will be devised to cover the broadest range of contaminants of emerging concern with specific focus to cover very mobile compounds and low concentration contaminants in ground- and drinking water.

WP2 consists of the following tasks:

Establish sampling SOPs that cover all aspects from sample handling, storage, and preparation to avoid introducing contaminants, secure low detection limits, and limit matrix effects.

Develop a validated LC-HRMS based analytical pipeline that covers all steps from sample preparation to raw-data. The Aquaplexus methods will be selected based on compound coverage, detection limits, and long-term stability and will be validated in an inter-lab comparison. We will use additional next generation analytical methods (e.g., SFC, GC×GC) to investigate the limits of the methods.

Implement non-target screening (NTS) data analyses workflows including target and suspect screening (TS/SS) for data acquired following the SOPs for the LC-HRMS Aquaplexus methods. This will cover all steps from raw data to upload to the WP3-database including:

• Target & suspect screening: in-house target/suspect library for ground- and drinking water pollutants for >1000 target compounds.
• Non-target screening: implementation of cheminformatics workflows for identification of unknown unknowns; tentative identification using online databases/libraries, MS/MS-spectra, in-silico methods etc.
• Concentration estimation: estimating concentrations of suspects and compounds from NTS.

We focus on high-throughput and scalability to aid commercialization and maintain a strong focus on the implementation of QC strategies to secure robustness and high quality of instrumental analyses and data processing workflows.  

Partners involved in WP2 are GEUS (WP-lead), UCPH-PLEN (Co-lead), Eurofins, BFG and LW.

Aquaplexus WP2 aims at optimizing, validating, and harmonizing non-target screening (NTS) methods to develop the tool for future ground- and drinking water monitoring in Denmark.

A complementary set of analytical methods will be devised to cover the broadest range of contaminants of emerging concern with specific focus to cover very mobile compounds and low concentration contaminants in ground- and drinking water.

WP2 consists of the following tasks:

Establish sampling SOPs that cover all aspects from sample handling, storage, and preparation to avoid introducing contaminants, secure low detection limits, and limit matrix effects.

Develop a validated LC-HRMS based analytical pipeline that covers all steps from sample preparation to raw-data. The Aquaplexus methods will be selected based on compound coverage, detection limits, and long-term stability and will be validated in an inter-lab comparison. We will use additional next generation analytical methods (e.g., SFC, GC×GC) to investigate the limits of the methods.

Implement non-target screening (NTS) data analyses workflows including target and suspect screening (TS/SS) for data acquired following the SOPs for the LC-HRMS Aquaplexus methods. This will cover all steps from raw data to upload to the WP3-database including:

• Target & suspect screening: in-house target/suspect library for ground- and drinking water pollutants for >1000 target compounds.
• Non-target screening: implementation of cheminformatics workflows for identification of unknown unknowns; tentative identification using online databases/libraries, MS/MS-spectra, in-silico methods etc.
• Concentration estimation: estimating concentrations of suspects and compounds from NTS.

We focus on high-throughput and scalability to aid commercialization and maintain a strong focus on the implementation of QC strategies to secure robustness and high quality of instrumental analyses and data processing workflows.  

Partners involved in WP2 are GEUS (WP-lead), UCPH-PLEN (Co-lead), Eurofins, BFG and LW.

The aim of WP3 is to ensure that data collected during the project are structured, stored and visualized in a consistent way. The final goal is for the project to be able to deliver data to the platform, which is the stored, and to develop webservices for distribution and visualization of the results and data.

The partners involved in WP3 are PLEN-University of Copenhagen, the Danish EPA, Eurofins and BFG. GEUS are co-lead and The Danish Environmental Portal are the WP-lead.

In WP4 we will create an overview of the present tools that can help identifying chemicals that could potentially cause a risk to human and the environment. The field of chemical fingerprinting is still new, but many authorities both in Europe and the USA see this as the future of environmental screening technology, if we are to get a full picture of the contaminants present. Ideally, we want to be able to see chemicals, as for example the large group of PFAS-compounds, and be able to pick them out as being problematic. Also, before they have “proven” to be problematic. This is not very easy, as environmental samples are full of natural chemicals coming from e.g. the degradation of microbes, plants and animals. But our human-made chemicals often have features that are rarely seen in natural chemicals, for example the presence of halogens such as fluorine, chlorine, bromine, and iodine. Or they may have functional groups, as for example epoxy groups, that we know can potentially be interacting with our DNA and causing mutagenic effects leading to cancer. Such features can be recognized by the analytical methods, and then, with the use of databases, chemicals of potential hazard can be identified. All this is still a research area in rapid progression. In AQUAPLEXUS, we will create an overview of the state-of-the-art and develop guidance to which methods to use for specific purposes.

WP5 will act as the central end-user role in the project with continuous feed-back for where the tool can be improved with regards to avoid pit-falls and unwanted complications of decision-making. In the final phase the applicability of the AQUAPLEXUS-tool will be demonstrated for several situations in the entire groundwater-drinking water value chain.

Cases for developing and demonstrating the AQUAPLEXUS tool will be provided by the partners in WP5. The cases will have its roots in the following themes:

• Groundwater – Cases from as pristine as possible; point source contaminated groundwater; agricultural influenced groundwater; groundwater from urban areas
• Water utilities – traditional water supply; modern water supply with epoxy coated tanks; modern water supply with mainly stainless steel components
• Advanced water treatment – Activated coal treatment; Advanced oxidation; Microbial purification; Softening
• Migration tests from plastic – Migration from specific plastic pipes and components

The partners involved in WP5 supplying cases are HOFOR, VandCenterSyd, Trefor, Novafos, Aarhus Vand, The Danish Regions, The Danish Environmental Protection Agency, Nordic Plastic Group - Denmark and DANVA. Furthermore will the other partners of WP5, GEUS, PLEN – University of Copenhagen, Eurofins, Zweckverband Landeswasserversorgung and Bundesanstalt für Gewässerkunde add input to the choosing of cases and for the iterative process of development of the tool.

Non-target analysis provides a new type of results that the authorities must deal with: New chemical substances with unknown toxicology or drinking water limit value may be identified.

Specific aim of WP6 is to identify how the AQUAPLEXUS-tool may impact Danish environmental regulation, planning, monitoring etc. of ground- and drinking water. Through an iterative approach, it will be assessed how the method can be further improved to meet administrative/regulatory demands and pinpoint potential regulatory changes needed to achieve full value of the method in terms of environmental impact at minimum costs.

The first leg in WP6 has been focusing on internal dialog between the health and environmental authorities regarding who, when and how to react to findings of such new substances with no limit value. The second leg is reaching out to the users asking questions like: Does AQUAPLEXUS answers everything we want to know? And is there today a system and a regulation that can collect the results from non-target screenings, or is there a need for additional tools and/or to change in the legislation?

Finally, WP7 ensures maturation of achieved knowledge and developed techniques for a commercial environment; identify market channels directed towards three different market segments: suppliers of equipment and components for water utilities, exporters of know-how on design and operation of water works, and suppliers of advanced analytical laboratory services; ensure patenting and protection of designs.