Auto-data

Getting data

SharedSDS provides automatic mechanisms to fetch known-substance data from public sources. Manual links to any web resource may be added for any substance. Regulatory links and workplace exposure standards are added automatically for jurisdictions mentioned in your licensed wrappers. See the demonstration video.

 

Step 1 - Create and save a new substance (with just the mandatory fields: name, physical state and division)

Step 2 - Select one or All external databases of interest and save again

    

All selected in the drop-down Link creator list will produce a useful clickable link for each database (see current list below) - if your substance can be identified in it.

The following data are automatically entered if the respective fields are empty:

  • CAS registry number
  • ChemSpider ID
  • EC Number
  • InChiKey and Standard InChIKey
  • IUPAC name
  • Molecular formula
  • Molecular weight
  • Proper Shipping Name
  • SMILES structure
  • UN Number

Other data retrieved are inserted in up to nine (currently) data notes so findings can be compared in a single place between databases searched:

  • Aqueous solubility
  • Boiling point
  • Flash point
  • Ionization Potential
  • Lower explosion limit
  • Melting point
  • Octanol/Water ratio
  • Saturated Vapour pressure
  • Upper explosion limit

Regulatory information is also automatically added based on all the jurisdictions covered in all your licensed sharing arrangements as follows:

  • Workplace exposure limits
  • Biological exposure indices
  • Jurisdictional registries/inventories/schedules

Link creator list of databases scanned automatically when 'All' is selected:

  • ChemIDplus
  • ChemSpider
  • ECHA profile
  • ECHA information
  • eChemPortal
  • PubChem
  • NIOSH
  • ToxNet Carcinogenesis
  • ToxNet HSDB

Don't hesitate to request development of additional searches in other databases and for other data items. The above lists will be updated here as they change. 

Getting started - Basics

The following screenshots show how to initiate the automatic data retrieval process. To illustrate, +Add a new substance, and make its name Methyl ethyl ketone. Beneath the  Substance name field in the screenshot below is the Basics (Show) link ...

Click (Show). The Basics line changes colour and (Show) becomes (Hide). As well as Substance name, Physical state and Division are also mandatory. By the way, Nano-material defaults to No and there are a number of other fields not displayed in this screenshot.


Step 1 - Create and save a substance

Select Liquid in Physical state then a Division and click

Step 2 - Auto-create useful links and auto-retrieve data

Three other sets of fields below Basics are initially hidden behind summary headings with a similar (Show) link - as this snippet indicates. Ignore Basics, Current SDS and Ingredients total for the moment. Go straight to Database links.

Click (Show) in Database links and open the Link Creator drop-down list.

Available databases

Select "All" then

The result should be:

  • Auto-creation of new Useful link records (ChemIDplus and ChemSpider); and
  • Auto-retrieval of data (from ChemIDplus and Chemspider) into notes at the bottom of the substance page
  • Auto-creation of pertinent jurisdictional information


Useful links

Useful links do not have to be auto-created. Usefully, they can be created manually as well. 

In any case, every link should have a description. The target audience is yourself in a few years time.

Also notice the rating system. These link records (and therefore the ratings) are only seen by you and your colleagues.


Retrieved data items

Data have been collected in nine notes after linking to both ChemIDPlus and Chemspider. Two are open here. The first shows data from both websites in the same note together with the date of retrieval. The second shows that:

  • ChemIDplus did not return any Flash Point data 
  • ChemSpider data on MEK Flash Point may contain a mistake. There looks to be a possible Fahrenheit/Celsius mixup at ... -3 °F (-19.4444 °C) Alfa Aesar

You could create a few more useful links, visit and review data available from elsewhere.