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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. Principles of Data Sets I Exercises. Data Set Identification. Substance ( substance ID ) and Company name (name of the company that created the data set) and

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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 Principles of Data Sets I Exercises

  2. Data Set Identification Substance (substance ID) and Company name (name of the company that created the data set) and Date (when the data set was created by the company) and unique internal number (DSN = data set number)

  3. Data set { Producer related part: harmonized DS, referenced DS, use of template Substance related part: main chapters, sub-chapters, records, creation of templates PIN system: to identify company/organisation (within an hierarchy), to add and to edit particular data, to ensure data security.

  4. 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

  5. Data Sets And Records Data set (PRP): DS id, company id, date Substance definition Chapter 2.1, 2 records Chapter 5.0.1, 3 records ... Chapter 1.0.1, 1 record ...

  6. 1 2

  7. 3 ...

  8. Move between chapters Move between records

  9. The “Hits” list: current record, # records by last query, total # of records

  10. Entering a new record Entering data in a structured data field

  11. 1 Entering data in a non-structured data field 2

  12. Explicitly saving

  13. Different uses of IUCLID require different chapter views

  14. Practical Exercises • [B] Edit the data set for 111-77-3 and answer the following questions: • DS1.1 [B] The data of how many companies is united within this data set? • DS1.2 [B] In which range is the (accumulated) amount of production? • DS1.3 [B] Look into chapter “Acute Oral Toxicity”. What are the confidence limits of • the guinea pig test reported by Smyth and Seaton in 1941? • DS1.4 [A] Have templates been inserted for this data set? • DS1.5 [E] In how many references does “Smyth” occur? • DS1.6. [B] Harmonized Data Set: • You are working for the European Commission – European Chemicals Bureau. • Although no source-related data exist, your superior asks you to create a data set • for geraniol. • Insert the following data: • Date: <today> • Locked: “no” • Comment: “New ref. data set on geraniol, DS1.6”

  15. Practical Exercises (cont.) • DS1.7: [B] Edit the data set and continue with inserting: • As applicant information you choose: • Type: formulator • Name: European Commission – European Chemicals Bureau • Contact person: <your name> • Date: <today> • Leave the other fields empty. • DS1.8: [B] As general substance information you write: • Purity type: measured for specific batch • Substance type: organic • Physical status: liquid • Purity ca. 94 g/l • Color: clear, pale yellow • Odor: like geranium

  16. Practical exercises (cont.) DS1.9 [A] As detailed use pattern you have to create two times three records concerning the Product Type/Subgroup (the table values are in tons): 1998 1999 2000 Human hygiene biocidal products 5 4 6 Attractants and repellents not applied … … 12 11 13 Hint: Search for “%attractants%”! DS1.10 [B] (MIGHT BE SKIPPED) As physico-chemical data you’ll have to write: Boiling point: ca. 230 degree C at 1000 hPa (decomp.: no, method: OECD 103, year: 1963, GLP: no, test substance: no data Density: Type: density, value = 0.877 – 088 g/cm3 at 20 degree C (method: OECD 109, year: 1970, GLP: no, test substance: no data) Vapour Pressure: < 1 hPa at 20 degree C (decompo.: no, method: OECD 104, year: 1988, GLP: no, test substance: no data)

  17. Practical Exercises (cont.) DS1.11 [B] (MIGHT BE SKIPPED) Now type in information concerning Biodegradation: Type.: aerobic, Inoculum: aerobic microorganisms, Concent.: 100 mg/l related to test substance, Degrad.: = 86 % after 28 day(s), Result: readily biodegradable, Method: “Directive 84/449/EEC, C.4”, Year: 1992, GLP: yes, Test substance: as prescribed by 1.1 – 1.4 DS1.12 [A] Finally you have to add two tests for sub-chapter “Acute Oral Toxicity”: First test: Type: LD50, Value: = 3600 mg/kg bw, Species: rat, Strain: Osborne-Mendel, Sex: no data, Vehicle: no data, Doses: no data, Method: other, Year: 1964, GLP: no, Test substance: no data. Second test: Type: LD50, Value: = 4800 mg/kg bw, Strain: no data, Sex: no data, Vehicle: other: propylene glycol, Method: other, Year: 1962, GLP: no, Test substance: no data.

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