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Inorganic substance (non metals)

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Tatiana91's picture
Inorganic substance (non metals)

I'm working on inorganic substances (non-metals). In the user manual its written that the information about KpSS, KpSd, and Kpsl is necessary ONLY for metals, but when i try to put the data into the USEtox user interface wizard, the fields with mentionned above coefficients are mandatory to be filled.
So, i want to ask what can i do in this way? (all these coeffiecients are not available for the substance im working on).  Can I implement QSAR model in this way or I can put the minimum value in these fields? or it is impossible to create a new inorganic non metal substance?
Thank you in advance

USEtox Team
USEtox Team's picture
Inorganic substances data

Thank you for your question!

Currently, only cationic  metals are implemented in USEtox as inorganic substance class. However, the user interface and calculation of relevant fate, exposure and toxicity processes are currently  limited to cover cationic metals. This means that also the data requirements are aligned with what is needed in USEtox to calculate characterization factors for metals. In principle, it is assumed that other (non-metal) inorganic substances follow similar behaviour as metals, but if specific data or processes are not applicable to specific inorganic non-metal substances, the user needs to go into the equations  (and interface) to modify the relevant data dependencies and processes accordingly. Note that this also may require an adjustment of  the rate constant and/or exposure matrices.