News

I. Modifications in the platform

 

• The Documented Metabolism database version is updated from 3.4.2 to 3.4.3 (compatible with MetaPath version 5.4.3).
• Docking with OECD QSAR Toolbox ver.4.8

 

 
II. Modifications in the models, existing and new functionalities

 

• Modifications in biodegradation models:

   o Some minor changes were made to the transformation table to improve the performance of the CATALOGIC 301C and 301B models with respect to simulated metabolism of polycyclic compounds. The changes do not affect the performance and domain of the models against the training set chemicals.

 

• Modifications in bioaccumulation models:

   o Some changes have been made to the transformation table of original BCF model related to the hydroxylation of the gem-methyl group in saturated cyclic structures. The changes do not affect the performance and domain of the model against the training set chemicals, as no new compounds have been added to the model's training set.
   o New 51 help files have been assigned to the molecular transformations part of the transformation table of the original BCF and BCF DP models.
 

• Modifications in hydrolysis models:

   o The training set of the Neutral hydrolysis rate constant model was expanded with 19 chemicals, and 1 chemical has been deleted.
   o The documented database of the Neutral hydrolysis rate constant model was expanded with 20 chemicals.
   o The documented database of the Hydrolysis pH5 model was expanded with 14 chemicals.
 

• Modifications in Autoxidation simulator:

   o The training set of the simulator was expanded with 3 chemicals.
   o The transformation table was updated by adding a new transformation and a mask to the existing transformation.
   o The new applicability domain was extracted.
 

• Customization of QPRF report – allows to exclude the empty fields which are not filled by the user from reporting.

 

• Report of metabolites' quantities over the time functionality is implemented in the biodegradation kinetic models. It allows to report the quantity of all simulated metabolites as a function of time.

 

• Analogue Profiler Report – the system allows users to apply profilers from QSAR Toolbox and to report the profiling results in the Appendix where the corresponding analogues are listed.

 

• Exact mass calculation is provided in the system and could be included in the reports. 

 

• Improvements related to QAF protocol:

   o Transfer CATALOGIC predictions generated in Toolbox to IUCLID.
   o Automatically fulfilled fields in IUCLID (through Toolbox).
   o Transfer QPRF from the CATALOGIC model to IUCLID (as an attachment).