QSAR TOOLBOX

Data gap filling

1. Functionalities for Read-across, Trend analysis and use of external (Q)SAR models.

2. Applying subcategorization during data gap filling.

3. Filtering chemicals by structure QA, parameter ranges and test conditions.

4. Using experimental instead of calculated data (e.g., logKow, Sw, etc.), in read-across.

5. Predicting mixtures toxicity.

6. Using Tautomerism in read-across.

7. Saving derived (Q)SARs:

      a. In Toolbox environment (building automatically QMRF)
      b. As profiling categories

8. Import/Export of derived (Q)SAR models.

9. Export of  Toolbox predictions to IUCLID5 through:

      a. i5z files
      b. Web Services

10. Deriving multiparametric QSARs

11. Applying AOP for skin sensitization

Supporting materials

Getting Started (pages 35-43)                                             pdf

Getting Started Quick Reference                                         pdf

Guidance how to use experimental

instead of calculated data                                                    pdf