News

I. Modifications in the platform

• Documented Metabolism database version is updated from 3.4.0 to 3.4.1 (compatible with MetaPath version 5.4.1).
• EPIWin v.4.11 module is used for the calculations of logKow and Water solubility parameters accounted in the parametric layer of the applicability domain. Interface with the package is improved to work in a hidden Windows desktop to avoid unpleasant flashing when starting individual programs.
• Docking with OECD QSAR Toolbox v.4.6.

 

 
II. Modifications in the models, existing and new functionalities

• Modifications in biodegradation models:

o The performance of the CATALOGIC 301C model was improved with respect to simulated metabolism and predicted BODs of PFAS.

• Modifications in bioaccumulation models:

         o The training set of the BCF base-line model was expanded with 16 proprietary chemicals.
         o For five chemicals already present in the training set of the model the observed BCF values have been updated with new ones (re-tested NITE data).

• Modifications in hydrolysis models:
•          o The training set of the Neutral hydrolysis rate constant model was expanded with 9 chemicals.

 

• A new functionality for searching in databases with documented metabolism data has been introduced in the software. It: 

        o provides experimental data support for each molecular transformation.
        o allows the metabolic transformations to be associated with the treatment groups and to check their validity.
        o is organized as a local training set of the respective transformation.
  

• Improvements in the QPRF - more than one graph with the distribution of metabolites based on different parameters (e.g., quantity, logKow, etc.) could be reported as an Appendix; comments could be provided for each of the Appendices independently; update of the save/load functionalities.

 

• Metabolism similarity report and export - the new types of report and export are introduced allowing to report/export the results after comparison between chemicals and their metabolites based on selected criteria (e.g., similarity in metabolic transformations, mechanistic or structural similarity, etc.).

 

• Batch mode report - this type of report is very useful when there is a need to run a huge list of chemicals. It automatically saves the results for each chemical to a predefined file on the computer. In the event of an error or crash, the results for all the chemicals that have already gone through the model will be saved and will not be lost. 

 

• Tree report - providing IDs of parent and all generated metabolites; the level of generation and predecessor of each metabolite; indication for observed metabolite; quantities and prediction results of metabolites; the transformations responsible for generating the metabolites and their probabilities.

 

 
III. New models

• A new model has been developed to predict bioconcentration factor (BCF) of PFAS.
• A new model has been developed to predict the acute aquatic toxicity of Cyprinidae (LC50 96h).