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I nternational U niform C hemica L I nformation D atabase Stefan J. Scheer Rémi Allanou

IUCLID. I nternational U niform C hemica L I nformation D atabase Stefan J. Scheer Rémi Allanou. IUCLID Basics II (Substances). Practical Exercises. The Splash screen. SUBSTANCE. SUBSTANCE. “fixed” identification: EINECS, CAS, TSCA, chemical formula. SUBSTANCE. SUBSTANCE.

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I nternational U niform C hemica L I nformation D atabase Stefan J. Scheer Rémi Allanou

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  1. IUCLID International Uniform ChemicaLInformation Database Stefan J. Scheer Rémi Allanou IUCLID Basics II (Substances) Practical Exercises

  2. The Splash screen

  3. SUBSTANCE SUBSTANCE “fixed” identification: EINECS, CAS, TSCA, chemical formula SUBSTANCE SUBSTANCE “instance of substance”, “dynamic” identification: company-defined; tests, production etc. DATA SET DATA SET DATA SET DATA SET DATA SET DATA SET

  4. Identification of a substance: CAS number or EINECS name or EC number or TSCA name or Molecular formula or Structural formula (one-dimensional representation) Description or Substance group allocation or Information about molecular weight or … … ...

  5. To search for a substance

  6. To search for a substance (cont.)

  7. Define a new substance

  8. Define a substance (cont.)

  9. Delete a substance

  10. Categories / Templates Substance 1 Substance 1 Substance 2 Data related to substance 1 Data related to substance 1 Data related to substance 2 Category contains red and green data Template contains blue and red data

  11. Template (contai- ning info for sub- stance 1) Container (with info on substance 1 and substance 2) inheriting inheriting Data set (for substance 1) Data set (for substance 99) Use of … Template Category Substance 1 Substance 99

  12. Templates/Categories Substance 1 Substance 1 common data for substance 1 Data set A Ch. 1.0.1Ch. 1.1.0 Ch. …… Ch. 5.1.1Ch. 5.1.2 Data set A’ Ch. 1.0.1Ch. 1.1.0 Ch. …… Ch. 5.1.1Ch. 5.1.1 Ch. 4.1Ch. 5.1.1Ch. …..…

  13. Exercises • BS2.1 [B] What is the EINECS No. of substances 50-00-0, 100-41-4, the • Molecular Formula of substance 100-42-5, the CAS no. of “palmitic acid” (hint: look into the EINECS inventory)? • BS2.2 [B] Query a substance with the CAS-No 100-41-4. Are there any data sets available already? • BS2.3 [B] How many substances’ CAS numbers start with “107” and how many with “107-”? • BS2.4 [A] You know a substance whose EINECS name is called “geraniol”; is it already in our system? What is its CAS number? Load the new substance into your system. • BS2.5 [E] Try to define your “own” substance: “glue”. Give it a substance identification and a priority value. Save it. • BS2.6 [E] Your American partners want to have the TSCA name of geraniol displayed. Therefore you decide to substitute the EC number with the TSCA name. • BS2.7 [A] Define a template on geraniol. Give it a name and an appropriate comment.

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