C.3. Creating a dataset for a Substance and assigning a Reference substance

The tutorial in this chapter shows how to create a Substance dataset and assign a Reference substance to it.

Introduction

In IUCLID, there are three important parts related to the identification of a Substance:

EC Inventory: This is the chemicals identifiers catalogue which is centrally managed and provided by the European Commission / European Chemicals Agency. The IUCLID feature EC Inventory allows browsing this catalogue, provided it was downloaded from the IUCLID web site. See chapter D.12 Inventories (View Inventory related information).
Reference substance inventory: This is a local inventory managed and upgraded by the users on their IUCLID installations as appropriate. See chapter D.11.1 Reference substance inventory.
Note
An inventory of ca. 70,000 Reference substances listed in the EC inventory can be downloaded from the IUCLID web site and imported into your IUCLID system.
Substance dataset: This is the central core of information in IUCLID. It contains all data related to a chemical substance like the chemical identity including the substance composition, information on manufacture, use and exposure, information on the classification and labelling, and all required and available endpoint study summaries. A Substance dataset is the repository of data, which is used to create a Dossier for the submission substance. See chapter D.4 Substance (Create and update substance related information).

When a Substance dataset is created for a given chemical substance, it is assigned to a Reference substance, which in turn is based on the EC Inventory or, if not listed, newly defined. The difference between the (submission) substance after which a Substance dataset is named and the assigned Reference substance is briefly explained based on the following examples of (i) a mono-constituent substance and (ii) a multi-constituent substance:

Diethyl peroxydicarbonate:
- Reference substance = Diethyl peroxydicarbonate as listed in EC inventory, with the following identifiers: EC 238-707-3, CAS 14666-78-5, C6H10O6
- Submission substance = e.g. Diethyl peroxydicarbonate, i.e. named after the Reference substance as main constituent, but includes isododecane as stabilizing agent and, hence, an additive together with impurities which need to be specified in section 1.2 Composition. The typical concentration of diethyl peroxydicarbonate in this substance is 22% with an upper limit of 27%.
Mixture of 1,4-dimethylbenzene, 1,2-dimethylbenzene and 1,3-dimethylbenzene:
- Reference substance = Mixture of 1,4-dimethylbenzene, 1,2-dimethylbenzene and 1,3-dimethylbenzene, with the following identifiers: EC 215-535-7, CAS 1330-20-7, C8H10
- Submission substance = e.g. Mixture of 1,4-dimethylbenzene, 1,2-dimethylbenzene and 1,3-dimethylbenzene, i.e. named after Reference substance as main constituents, but with identification of all these constituents, i.e. 1,4-dimethylbenzene (30-40%), 1,2-dimethylbenzene (25-35%), 1,3-dimethylbenzene (20-30%), and impurities (water, 5-12%).

Workflow

The creation of a Substance dataset and completion of sections 1 to 3 includes the following workflow:

Launch the New Substance feature and define the Substance name and the Legal entity owner.
Assign a Reference substance to the Substance dataset.
In case of a newly created Reference substance, switch to the corresponding record and assign the respective identity from the EC inventory to that Reference substance; complete other identifier fields.
Switch back to the Substance.
Complete sections 1, 2 and 3 as appropriate.

Step-by-step guide

The following step-by-step guide is illustrated by screenshots based on fictitious sample data.

Select the command New Substance either from the IUCLID Task panel or the File menu on the Menu bar.
The Substance wizard comes up and guides you through following steps:
- Enter the user-defined name of the Substance and click the Next button.
- Select the Legal entity from the drop-down list and click the Finish button. (Note: Use the Legal entity defined for your company or, if not available yet, any other available Legal entity created at the IUCLID web site (i.e. "official" Legal entity, LEO). If necessary, a new Legal entity can be created later on and assigned to this dataset. See chapter D.9.2 Feature "Legal entity": How to create a Legal entity).
The newly created Substance dataset is displayed in the Data entry window and tabs Query results and Section tree appear in the Navigation window. In case of a smaller monitor, you may click the Minimize button on the Navigation bar (circled in the screenshot below) to enlarge the Data entry window.
To assign a Reference substance, click the button Add reference button in field Reference substance (see the screenshot above). In the appearing Query dialogue box, proceed as follows:
- Case 1: Search for the desired Reference substance. For example enter "ethanol" or "eth*" in the search field EC name and click the Search button or press the Enter key.
- Case 2: If the substance is not found, click the New button and enter an appropriate name, e.g. "ethanol". Then click the Finish button. (Note: The Reference substance can also be defined later using the corresponding feature (see chapter D.11.3 Feature "Reference substance - New": How to create a Reference substance) and assigned to this dataset.)
If a new Reference substance has been created, an EC inventory and/or other identifiers should be defined as follows:
- Switch to the Reference substance feature by clicking the Goto button to the very right.
- An empty Reference substance record appears.
- To assign the corresponding EC inventory identity, if available, press the Add reference button to the very right and in the Query dialogue appearing, search for the substance and click the Assign button. (Note: If data entry is locked, click the Edit button on the toolbar.)
- EC number, EC name, CAS number, Molecular formula and Description (if any) are automatically entered in the Reference substance record. You may complete any other fields (e.g. CAS name, IUPAC name, Synonyms, SMILES notation) now or later.
- By clicking the Back button on the toolbar, you can then navigate back to the Substance dataset. The identifier fields of the assigned Reference substance are displayed.
The newly created Substance dataset is now related to a Reference substance and you can close the dataset by clicking the Go Home button or continue completing the dataset as instructed in chapter C.4 Completing a Substance dataset.
Tip
Although the Reference substance can be assigned to a Substance any time, it is highly recommended to do this right when creating the Substance dataset because of the following reason: As shown in chapter C.4.2 Entering/editing data in sections 4 to 13, each time you create a new Endpoint study record, the field Test material identity is automatically filled with the identifiers of the Reference substance. If the Reference substance is assigned later, this field will not be automatically updated. Instead, the substance identifiers would have to be entered manually in each record.