1. AIIDA V3.0 (AQUATIC IMPACT INDICATOR DATABASE) PRESENTATION & TRAINING

2. Planning AiiDA Webinar AiiDA kick off webinar – 17 th 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 ☼ Priorization of 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 Practical indications & different functionalities  Access to the database  Use Data  Share Data

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. optimize your search Selecting substances

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

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

41. Library of ecotoxicity tests

42. optimize your search Calculating HC50 & uncertainty

43. optimize your search Calculating HC5 & uncertainty

44. optimize your search Calculating PNEC

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

50. optimize your search HC 50 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

51. optimize your search HC 50p per phyla Optimize your analysis  Classified column in an ascending order  See the most and less sensitive species

52. optimize your search PSD (Phyla Sensitivity Distribution) Interactive PSD  Show phyla used  Select and Zoom

53. With zoom for details optimize your search Interactive PSD  Info on each Phyla

54. optimize your search SSD (Species Sensitivity Distribution) Interactive SSD  Species used  Show Label/Phyla

55. optimize your search Click on/off phyla of interest Interactive SSD  Select phyla  Select indicator

56. optimize your search Export figures Interactive SSD  Export chart

57. Statistical PNEC : HC5 optimize your search Compare different methods  Aldenberg or US-EPA  Species or Phyla Interactive figure  Easy to read  Easy to share

58. optimize your search Several PNECs  Compare with ECHA Check robustness of PNEC  Assessment factor  Source test

59. optimize your search EC 50s per species Follow each step of calculation  Extrapolation information  Most and less sensitive test, number of tests used

60. optimize your search Traceability with detailed sources Access to all traceability  All tests are referenced  You can access the source if it’s available for free on internet

61. optimize your search

62. Selecting several substances  Presenting relative toxicity of substances or group of substances among all reported substances  Create your own group using filter and search functionalities

63. Positioning several HC5 optimize your search  Click on each substance for more info

64. Active link focusing on substance optimize your search

65. Select substance group with search tool optimize your search  Use the advanced search tool to create your specific group  Combine different parameters (ex: analgesics + acid + 3 phyla covered)

66. Positioning HC50s optimize your search

67. Comparison of Substance  Select and Compare up to 5 substances

68. optimize your search Comparison of PSD  Compare PSD, SSD, positionning for Phyla and Species  Click on graph for info

69. optimize your search Comparison of SSD  Compare PSD, SSD, positionning for Phyla and Species

70. optimize your search Positioning substances  Compare PSD, SSD, positionning for Phyla and Species

71. optimize your search Comparison of Substance  Compare PSD, SSD, positionning for Phyla and Species

72. Produce output databases  AMI Database for ecotoxicity footprint  USETOX for environmental footprinting

73. All in one table  HC 50  Nb of covered Phyla  Name & CAS  Type of value  QSARs used AMI Database

74. Support AiiDA evolution  Add, edit, manage  Share data

75. optimize your search Add, Edit & Manage your Data

76. optimize your search Share Data

77. Questions…

78. You can test it yourself  Register for a free version on : http://aiida.tools4env.com/register  Premium will be available for 2 hours