MoRE model for PFAS emissions into surface waters in the upper Danube basin

This record contains a SQLite database driven emission model for modelling PFAS emissions into surface waters of the upper Danube basin, and a collection of flowcharts in PDF (and PDF/A) format demonstrating the model setup processes.

Background

The model system MoRE (Modeling of Regionalized Emissions) was initially developed by the Karlsruhe Institute of Technology (KIT) in cooperation with the German Federal Environment Agency. It is based on the MONERIS model system. MoRE was developed as a tool in an open source environment for modelling substance emissions into surface waters for a wide range of substances with relevance for water quality (Fuchs et al. 2017).

In the EU Project "PROMISCES", MoRE model was adapted for modelling of PFAS at the Upper Danube Basin. A version in align with the project's Guidance Document has been published before (v.1.0): https://doi.org/10.48436/wg9dy-r9r31

The model released here is an updated version with serves on the purpose for publication. Compared to the previous model, datasets for substance-specific input data have been largely updated, as well as datasets for validation, therefore resulting in different results.

Description of the model

The modelling in MoRE is carried out as a regionalized pathway analysis. The substance emissions are modelled with temporal and spatial differentiation via various emission pathways, as indicated in the EU Guidance Document No 28 (EC 2012) for tier 3 for establishing an inventory of emissions. The temporal resolution of the model are annual time steps and the spatial resolution is 526 sub-catchments with a median size of 229 km².

In the version published here, the model was adapted for modelling of PFAS at the Upper Danube Basin with additional emission pathways were implemented, which might be significant for PFAS and other pathways with less significance for this substance group were simplified and grouped together. Thus, the model contains now the following pathways:

Point pathways:

• WWTP: P8 Urban wastewater treatment plants
• ID: P10a Treated industrial wastewater
• ID: P10b Direct wastewater discharge from the Gendorf industrial park

Diffuse pathways:

• AD: P1 Atmospheric deposition directly onto surface water
• ER: P2 Erosion
• SR: P3 Surface runoff from unsealed areas
• GW: P4a Groundwater - background contamination
• GW: P4b Groundwater - legacy pollution from the Gendorf industrial park
• GW: P4c Groundwater - unidentified legacy pollution
• US: P7a Stormwater from separate sewer systems
• US: P7b Combined sewer overflows 
• NSS: P9 Treated and untreated wastewater discharge from individual households

Due to the flexible structure of MoRE, new substances and emission pathways can be integrated at any time, provided that the necessary input data are available and modelling can be carried out in a reasonable way. In addition, MoRE offers the possibility to modify existing calculation approaches and to test different input data sets by comparing them. For this purpose, different variants can be created. In the version here three model variants for the current state were implemented to represent the uncertainty in the model input data:

• Base variant: Based on the median evaluation of environmental concentrations this variant should present the most likely model outcome. If more than 80% of the environmental concentrations were measured as below the analytical limit of quantitation (LOQ), or less than 3 concentrations were observed above the LOQ, half value of the LOQ was used as input data.
• Best-Case: This variant is based on the 25^th percentile of environmental concentrations and represents a best-case evaluation with rather low pollution. If more than 80% of the environmental concentrations were measured as below the LOQ, or less than 3 concentrations were observed above the LOQ, 0 was used as input data.
• Worst-Case: This variant is based on the 75^th percentile of environmental concentrations and represents a worst-case evaluation with rather high pollution. If more than 80% of the environmental concentrations were measured as below the LOQ, or less than 3 concentrations were observed above the LOQ, the value of the LOQ was used as input data.

References

EC (2012), European Commission: Guidance Document No. 28. Technical guidance on the preparation of an inventory of emissions, discharges and losses of priority and priority hazardous substances, 1st edn. Common implementation strategy for the Water Framework Directive (2000/60/EC), vol 058. ISBN: 978-92-79-23823-9. European Commission, Brussels

Fuchs S, Kaiser M, Kiemle L, Kittlaus S, Rothvoß S, Toshovski S, Wagner A, Wander R, Weber T, Ziegler S (2017): Modeling of Regionalized Emissions (MoRE) into Water Bodies: An Open-Source River Basin Management System. Water 9:239. https://doi.org/10.3390/w9040239

Technical details

The MoRE model system is based on an open source PostgreSQL or SQLite database, a generic calculation engine and the MoRE Developer user interface, which can be used to read, modify and extend the contents of the database. All computations are performed by the calculation engine, which is controlled via the user interface. The modelling results can be exported as tables via the MoRE Developer user interface and the results can be used in GIS for mapping. Users can work with MoRE in two different ways: on the basis of a multi-user access in a PostgreSQL database via the Internet or as a stand-alone application on the PC.

Here the SQLite based version is provided as an executable in a zip file. After extraction from the zip file the executable (.exe file) can be started on a Windows operating system (Windows 10 and 11 tested).

More information on how to use MoRE can be found in the MoRE documentation wiki

Licensing

The MoRE-Developer graphical user interface is property of COS Geoinformatik GmbH & Co. KG. Redistribution is only allowed with the permission of COS Geoinformatik GmbH & Co. KG, Karlsruher Str. 10b, 76275 Ettlingen, Germany, www.cosgeo.de, Phone: +49 7243 3241-11, email: armin.canzler@cosgeo.de.

The MoRE calculation engine (MoRE Rechenkern.dll) is licensed under a GNU Affero General Public License, Version 3 (AGPL V3.0 http://www.gnu.org/licenses/agpl.html).

The content of the database, if not differently stated in the data itself is licensed under a Creative Commons Attribution Share Alike 4.0 International license (CC BY-SA 4.0 https://creativecommons.org/licenses/by-sa/4.0/).