3 Replies Latest reply: Oct 6, 2011 12:32 PM by Riccardo Concu RSS

    Some problem with a tutorial.

    New User

      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?


        • Some problem with a tutorial.
          Geoffrey Hynes New User

          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,


          • Re: Some problem with a tutorial.
            Georgi Chankov Novice

            Hi Riccardo,


            Attached you will find the answer to your question.




            • Re: Some problem with a tutorial.
              New User

              Dear Geoff and Georgi,

              thank you very much for the help.

              I succesfully finished the tutorial and now im trying to build up my own models with the QSAR-TB.

              Thank you so much for your kindly help.

              Best wishes,