Environmental fate and ecotoxicity models

 

 

Q: What kind of results are provided by CATALOGIC biodegradation models?

 

A: The biodegradation models included in CATALOGIC provide results for percentage of biodegradation, primary and ultimate half-life, biodegradation map, quantity of metabolites.  

 

Download a detailed overview of CATALOGIC model results.  

 

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Q: Which are the parameters reported in the top bar of the CATALOGIC biodegradaton map?

 

Catalogic1

 

 

A: In the example above:

tr.=327  - The selected metabolite is generated by transformation No. 327.

L=1    - The selected metabolite is at level 1 of the metabolism map.

Q=0.147   - Quantity of the selected metabolite, mol/mol parent

R=0.343   - Reliability of the selected metabolite

P(obtain)=0.445    - Probability to obtain the selected metabolite

P(metabolize)=0.669   - Probability of the selected metabolite to metabolize further

 

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Q: The final metabolites in a biodegradation map are not CO2 and H2O, but acetate. Why?

 

A: CO2 and H2O are not displayed in the metabolic map (default CATALOGIC options).   

In order to display CO2  and H2O select the button CO2  on the map toolbar. 

 

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Q: What is transformation reliability?

 

 

Trans Reliability

 

 

A: The reliabilities of transformations are estimated using the database of observed biodegradation maps (displayed in the tab Observed Maps).  It is defined as the ratio of successful and total (successful and non-successful) application of a transformation when the simulator is used to reproduce the available observed biodegradation maps:

 

                               Trans Reliability _2                          

 

where  Trans Reliability _3 and Trans Reliability _4 are the numbers of successful and non-successful application of

the ith transformation.  The reliability of a transformation quantifies how well it is supported by documented biodegradation data.  It should be mentioned, that the reliability should be considered only as a tentative measure because it depends on the currently available documented catabolism obtained predominantly in pure microbial culture.