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Mandatory input data

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NicolasRousset
NicolasRousset's picture
Mandatory input data

Dear Sir, Madam,

 

I am currently trying to determine characterization factors of new substances.

However I found differences between the parameters flagged as mandatory between the Excel USETox file, the "Documentation" document (page 33-34) and the user manual (https://usetox.org/sites/default/files/support-tutorials/user_manual_usetox.pdf)

 

Entering the mandatory parameters flagged as mandatory in the Excel file (as well as the avlogEC50 - which is not flagged as mandatory), I managed to calculate characterization factors. But in the results folder the cell where it is indicated if the results are recommanded/interim is left blank.

Which list of "mandatory parameters" should I use in order to get the best results ?

Thank-you very much in advance,

 

Nicolas ROUSSET

 

 

 

USEtox Team
USEtox Team's picture
Mandatory input data

USEtox input data that are mandatory are needed to fully characterize a chemical in terms of human and/or ecotoxicity. The avlogEC50, for example, is needed to obtain ecotoxicity effect factors, which is one of the three components to obtain an ecotoxicity characterization factor, i.e. without this factor, no ecotoxicity characterization factor can be obtained.

Once all mandatory input data are provided, characterization factors can be derived. However, this does not give any input on the uncertainty of the results (lower for recommended and higher for indicative factors), since this depends on various aspects, including substance class and data input sources (e.g. experimental versus estimated data), which for new substances is only known to the user who provides the input data.

NicolasRousset
NicolasRousset's picture
Thank-you for your answer.
Thank-you for your answer.
Please find below a summary of the parameters flagged as mandatory in the 3 documents I mentionned.
 
1. Documentation document (page 33) :
 
Organic substance : MW, Kow, Pvap, Sol, kdegA, kdegW, kdegSd, kdegSl
 
Inorganic : MW, KpDOC, KpSS, KpSd, KpSl
 
 
2. UserManual :
 
Organic substance : MW, Kow, Pvap, Sol, kdegA, kdegW, kdegSd, kdegSl
 
Inorganic : MW, KpDOC, KpSS, KpSd, KpSl, BAFfish
 
 
3 USETox excel sheet (when creating a new substance) :
 
Organic substance : MW, pKa, Kow, Pvap, Sol
 
Inorganic : MW, Kow, Pvap, Sol, KpSS, KpSd, KpSl
 
 
Which list should I refer to ?
 
Best regards,
 
 
Nicolas ROUSSET
USEtox Team
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Mandatory input data

Please use the documentation as main reference for selecting input data. The user manual has been created before USEtox 2.0, where we introduced a regression for BAFfish. This has now been corrected.

In the Excel model itself, we do not indicate which parameters are mandatory or not.

NicolasRousset
NicolasRousset's picture
On the Excel sheet :
On the Excel sheet :
 
-> Launch USEtox user interface
 
-> Create or customize new substance data
 
-> Skip (checking CAS number with databse)
 
-> Select organic/inoganic
 
The following parameters have a * next to them :
MW, pKa, Kow, Pvap, Sol (Organic substance)
MW, Kow, Pvap, Sol, KpSS, KpSd, KpSl (Inorganic substance)
 
with * highlighting mandatory data
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