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



Data gap filling functionalities

Click the image for a larger view



Data gap filling for non-tested compounds



Data gap filling using tautomerism