4 Replies Latest reply on Aug 29, 2018 1:03 PM by 1006501

    Create a group based on phy-chem property

    New User

      Hello,

      I am aiming to create a group at the Toolbox based on physical/chemical properties. For example, can I create a group of substance with surface activity values of 30-40 mN/m.

      Thank you very much,

      Hülya Fuhrman

        • Re: Create a group based on phy-chem property
          1006501 New User

          Hello,

          Currently it is not possible to group substances based on their surface activity values.

          However, you can find all chemicals having such experimental data. To do this, please follow the steps below:

          Select all databases;

          1. Click the Query tool button (Figure 1)

          2.Go to Data

          3. Expand the Physical Chemical Properties layer and select Surface tension

          4. Click Add to create the query

          5.Click Execute to perform the search

          Figure 1

           

          2057 chemicals having experimental surface tension data are found. In order to see the data, go to the Data module and gather data. Choose to collect only surface tension to accelerate the process of data gathering (Figure 2).

          Figure 2

           

          Once the data is collected, right click over the row with data points and select the Sort functionality. Sort the values in ascending order. Select the unit of interest (mN/m) (Figure 3).

          Figure 3

           

          In this way the chemicals will be ordered according to their experimental surface tension data values and will be more easy to see which of them fall within the range of 30 to 40 mN/m.

           

          Kind regards,

          Darina

            • Re: Create a group based on phy-chem property
              New User

              Dear Darina,

              Thank you so much for your response, which is helpful. I have run query for surface tension and water solubility and I have around 2000 chemicals, I will organise them further in the data matrix. However when I try to export the experimental data do not follow. I only see the substances in the data matrix. Any advice?

                • Re: Create a group based on phy-chem property
                  New User

                  Basically how can I export the data, such as above to work further on in excel

                    • Re: Create a group based on phy-chem property
                      1006501 New User

                      Dear Hülya,

                       

                      There are two ways to export data from Toolbox.

                       

                      1.As Data matrix report - in the Data matrix report you will see the depiction of the chemicals on the data matrix along with their phys-chem properties, profiling results and (exo)toxicity data.

                      Go to the Report module and click the Data matrix button (1) (Figure 1). All available data on the data matrix will be automatically selected*. Click the Create report (2) in order to export the data.

                      Figure 1

                       

                      2.By right click - In this way you can easy export all data* in an excel file, which will be also easily manageable. However, you will not see the depictions of the chemicals.

                      Once the data is collected apply right click over the endpoint tree and select "Export Data matrix" (1) (Figure 2). Then you can select to export all available data on the data matrix or only the current row. Check the box for Remove empty columns (2) and click Export (3).

                      Figure 2

                       

                       

                      * Please note that some of the experimental data will not be exported due to restrictions of the ECHA Chem database. If only data from ECHA Chem database is available on the matrix, nothing will be selected in the Wizard pages window (as shown in your first snapshot).

                       

                       

                      Kind regards,

                      Darina