The official USEtox User Manual represents that default QSAR-models in USEtox are applied to estimate input parameters. Comparing the results with parameters I found in databases they did not conform well. For instance BFAfish (benzene) = 4.266 L.kgfish-1 (database) and BFAfish (benzene) = 6.74 L.kgfish-1 (calculated) show differences. I do not feel comfortable to assess if these differences are considerable or not.
Is it all right to apply these QSAR-models to every substance even if it is a soluble or an insoluble one for example?
Thank you for your question.
For USEtox™ input data, we recommend to use data in order of reliability, where we recommend to use the following sequence:
If you have experimental data, always apply those! Only when calculating final characterization factors and performing an sensitivity analysis it can be known whether differences are considerable. Whether a QSARs can be applied in a specific case and is considered reliable has to be judged by expert judgement. Generally, uncertainty decreases from input data based on step 4 to 1 as described above.