Hello USEtox team,
I am currently working with the USEtox model and plan to modify the landscape and fate-related parameters to make the model more locally specific. I also intend to conduct sensitivity and uncertainty analyses in later stages.
However, the current Excel-based workflow seems to be quite limited. At present, I need to manually enter the substance and regional parameters, select a specific region in the Excel sheet, and then run the model to obtain results. This manual process makes it difficult to perform large-scale simulations or batch runs efficiently.
I would like to ask whether the development team (or anyone familiar with the model) has suggestions on how to automate this process. Ideally, is there a code-based version of USEtox (for example, in Python or another programming language)? If not, are there recommended ways to automate or script the workflow within Excel?
Thank you very much for your time and advice.
To automate the inclusion of new substances and/or parameterized landscapes (e.g. for characterizing new substances in USEtox), you can prepare CSV or similar files that match the structure of the respective USEtox workbook sheets and import them via VBA into Excel as a batch import. Such import already exists for substance input data (see top left button in the "Substance data" sheet), but not for landscape data, for which a similar VBA import can be coded.
To run batches of substances, you can in the "Run" sheet already define the start and end row in the user menu on the top of the sheet, which allows you to run a series of substances for the same landscape settings. To run multiple landscapes (or landscape-substance combinations), there are different ways to adapt the model and VBA code, e.g. (a) duplicting substances in the "Substance data" sheet and adding in an additional column the landscape for each substance row, and linking the cell in the "Run" sheet where the landscape is selected to this additional column, or (b) changing the landscape for each substance row via VBA, or (c) else. This would allow to run various combinations of multiple substances, landscapes and possibly additional parameters in a batch run to conduct, for example, a sensitivity analysis.