AiiDA v3.0 ( Aquatic Impact Indicator Database ) presentation & training

1. AiiDA v3.0(Aquatic Impact Indicator Database)presentation & training

2. Planning AiiDA Webinar AiiDA kick off webinar – 17th June 2014 14.00 -14.45: Presentation of the database 14.45 – 15.00 : Break 15.00 - 15.30 : AiiDA training 15.30 - 15.45: Software presentation 15.45 – 16.00: Questions

3. I- AiiDA presentation 1- Introduction 2- Scientific Background 3- Overall framework 4- Content and structure 5- Documentation 6- Conclusions

4. 1- Introduction • - What is AiiDA? • History of AiiDA • Previous release • Who is editing AiiDA?

5. What is AiiDA? • ☼ AiiDA: Aquatic Impact Indicators Database • ☼ Covers both fresh and saltwater species • ☼ Provides substances description, aquatic toxicity tests results, risk & impact metrics

6. History of AiiDA • ☼ First steps at DTU Denmark with the strong support of Pr Michael Hauschild in 2001 • ☼ Further development at the EPF-Lausanne with Pr Olivier Jolliet until 2006 • ☼ Exploring potential links with ERA at VU Amsterdam with Pr Nico van Straalen in 2008 • ☼ Integration of Risk and Impact metrics in a unique database by Cycleco & Tools until now

7. Previous AiiDA releases • V1.0 – Life Cycle Assessment metrics for 600 substances (in 2004) • V2.0- Risk and some LCA based metrics for 1300 Substances (in 2008) • V3.0 Main chemical features, risk and LCA based metrics for 24 000 substances (in 2014)

8. Who is editing AiiDA • AiiDA V3.0 • is the result of a partnership between Cycleco and Tools4env • AiiDA project is directed by Dr Jerome Payet

9. 2- Scientific background • - Aspects of ecotoxicology • Taxonomy and ecology • Risk assessment of chemicals • Impact assessment of chemicals

10. Aspects of ecotoxicology • ☼ Single substances and single species tests • ☼ Laboratory experiment (variability of lab. conditions) • ☼ Acute or chronic ecotoxicity tests • ☼ Diversity of measures (EC50, LC50, NOECs, LOECs, etc) • ☼ Effect of multiple substances (Additive concentration, ToMoA, Synergy, antagonism, etc) • ☼ The QSAR estimate

11. Taxonomy and ecology • ☼ Phyla or species • ☼ Trophic level or biological organization level

12. Risk assessment • ☼ Concept: Protecting ecosystems • ☼ Consider substances individually • ☼ Use safety factors • ☼ Focus on the most sensitive species • ☼ Define threshold per substance : PNEC • ☼ Calculate environmental exposure: PEC • ☼ Estimate the RISK=PEC/PNEC

13. Impact assessment • ☼ Concept : Estimating environmental burdens • ☼ Consider substances individually • ☼ Use all data available • ☼ Consider the average response of species (HC50) based on phyla or species • ☼ Calculate the Effect Factor (EF) as 0,5/HC50 • ☼ Estimate the env. Concentration with Fate models • ☼Calculate the IMPACT=Fate Factor x Effect Factor

14. 3- Overall framework • - Chemical identification • - Species classification • - Ecotoxicity measures • - Risk and impact metrics

15. Chemical identification • ☼ Name, synonyms, • ☼ CAS numbers, EC numbers • ☼ Formula and 3D presentation

16. Species classification • ☼ Taxonomy based on ITIS classification • ☼ Includes plants, animals, fungi and bacteria • ☼ 10159 species and 39 phyla covered

17. Ecotoxicity measures • ☼ Mainly single species and single substance tests • ☼ Acute and single exposure • ☼ EC50, LC50, NOECs, LOECs, • ☼ Conversion of all measures in EC50s • ☼ Use of QSAR when data are missing

18. Risk and impact metrics • ☼ Different experimental PNEC (most sensitive species& safety factors) • ☼ Statistical PNEC (HC5 based on SSD) • ☼ HC50 based on phyla (acute & chronic) • ☼ HC50 based on species (acute & chronic)

19. 4- Content & structure • - Chemical description • - Ecotoxicity tests library • - Impact and Risk calculation • - Substances comparison • - Group of substances comparison

20. Chemical description • ☼ Name • ☼ CAS and EC numbers • ☼ Formula & representation • ☼ Molecular weight • ☼ Chemical group • ☼ Functional group • ☼ Usage

21. Ecotoxicity tests library • ☼ Presentation of all ecotoxicity tests per substance and per species • ☼ Providing uncertainty of ecotoxicity test • ☼Full traceability of test results with online link to the documentation related to the test.

22. Impact and risk calculation • ☼ Impacts and risk calculated based on US and EU methods, including uncertainty • ☼ Providing indicative (non official) experimental PNECs values for diverse media for each substance • ☼ Present statistical PNECs with graphical presentation and uncertainty • ☼ Providing HC50 for phyla or species graphical presentation and uncertainty

23. Substances comparison • ☼ Selection of up to 5 substances for SSD (or PSD) comparison (Substitution purpose) • ☼ Comparison of substances with all existing substances (prioritization purpose)

24. Group of substances comparison • ☼ Search tool with logical connectors for extracting groups of substances (up to 200 chemicals) • ☼ Comparison of all substances of the group with all existing substances

25. 5- Documentation • - Methodological guideline (English and French) • -User guide (English and French) • - General methodology framework for impacts assessment on ecosystems (English)

26. 6- Conclusions • - Is AiiDA really usefull? • - How can you get the database? • - Further steps?

27. Is AiiDA really useful? • It can help for … • ☼ Saving time for collecting data • ☼ Fast screening of data availability • ☼ Full traceability of data • ☼ Priorizationof substances • ☼ Uncertainty calculation • ☼ Comparing substances • ☼ Evaluation of impacts of numbers of subst. • ☼ Updating Life Cycle Assessment methods ...

28. How can I get AiiDA? • Three type of licenses: • ☼ Free License : all test results provided • ☼ Standard: Full access to the library of tests with complete traceability • ☼Premium: Full access to all metrics calculation with uncertainty and the library of tests with full traceability.

29. Further steps • Minor update of V3 following REACH (every 6 months) • Updates of new functions for minor changes • Versioning of the database • Major Changes in functions and structure will be done from 2015 and delivered in the V4 version in 2018.

30. Thanks for your attention • 15 min. break • AIIDA training starting at 15:00

31. II- AiiDA training • Access to the database • Use Data • Share Data Practical indications & different functionalities

32. Access to the database

33. Database presentation

34. Adapting data

35. Data sources • Check all ecotoxicity data available • Select background databases for chemicals and species • Refer to most important ecotoxicity databases

36. Species database linked to ITIS

38. Selecting substances optimize your search

39. Broad overview of functions • Chemical description • Test library • Impact and risk metrics calculation • Substances comparison • Substances positioning

40. Detailed Substances description • 3D representation of substances • Physical and Chemical constants • Formula, Smile and Use … optimize your search

41. Library of ecotoxicity tests

42. Calculating HC50 & uncertainty optimize your search

43. Calculating HC5 & uncertainty optimize your search

44. Calculating PNEC optimize your search

45. Compare up to 5 substances

46. Positioning substance among others

47. Exploring AiiDA potential • Search tool for substance selection • View figures for HC50, HC5, PNEC • Follow all data sources • Compare substances

48. User interface with Drop down menu Use filter • Name or Synonyms • CAS or EcNumber • Molecule Type • QSAR Class • Use

49. Advanced search tool Optimize your query • Combine search parameters • Create custom request with logic connector optimize your search

50. HC50 for each substance Interpretation of results • Level of extrapolation for each indicator • Uncertainties (95% confidence interval) • Most and Less Sensitive Phylum • Number of tests for calculation • 3 types of value optimize your search