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7337 Views 3 Replies Latest reply: Oct 6, 2011 12:32 PM by Riccardo Concu RSS
New User 2 posts since
Oct 4, 2011
Currently Being Moderated

Dec 14, 2011 10:23 AM

Some problem with a tutorial.

Hi all, in these days im trying to take confidence with the QSAR toolbox.

I have a little problem with this tutorial: Step-by-step example of how to build a user- defined QSAR.

Im following step by step the tutorial but im finding always the same error: i find 2000 compounds but in the tutorial he finds 700.

I tried more than 10 times and i get always the same results; could someone help me?


  • Geoffrey Hynes New User 48 posts since
    Nov 16, 2010
    Currently Being Moderated
    Oct 5, 2011 11:38 AM (in response to Riccardo Concu)
    Some problem with a tutorial.

    Hi Ricardo,


    I’ve been through the tutorial and unfortunately been unable to confirm the difference you have observed. However I do think there is an issue in that when selecting “Strict” assessment (page 31), I only get 523 chemicals. When I do not select “Strict”, I get 689 chemicals as per the tutorial.


    I can only think that maybe one or more of the Inventories is checked (page 29) under the Endpoint tab. When I check the TSCA Inventory, I get 1088 chemicals returned. So I’m wondering if any of these are checked on your system. If they are checked on a previous logon to the Toolbox, they stay selected until unchecked for all future logon's.


    Strict assessment

    OECD TB - Aldehyde - 523 Strict Cpds.jpg

    Non-Strict assesment

    OECD TB - Aldehyde - 689 non-Strict Cpds.jpg


    Non-Strict assessment with TSCA Inventory checked.

    OECD TB - Aldehyde - 1088 non-Strict Cpds.jpg

    I hope this helps,


  • Georgi Chankov New User 61 posts since
    May 11, 2010
    Currently Being Moderated
    Oct 6, 2011 9:54 AM (in response to Riccardo Concu)
    Re: Some problem with a tutorial.

    Hi Riccardo,


    Attached you will find the answer to your question.




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