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

Planning AiiDA Webinar AiiDA kick off webinar – 17 th June : Presentation of the database – : Break : AiiDA training : Software presentation – 16.00: Questions

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

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

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

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

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 substances (in 2014)

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

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

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

Taxonomy and ecology ☼ Phyla or species ☼ Trophic level or biological organization level

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

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

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

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

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

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

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)

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

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

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.

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

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

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

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

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

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...

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.

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.

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

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

Access to the database

Database presentation

Adapting data

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

Species database linked to ITIS

optimize your search Selecting substances

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

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

Library of ecotoxicity tests

optimize your search Calculating HC50 & uncertainty

optimize your search Calculating HC5 & uncertainty

optimize your search Calculating PNEC

Compare up to 5 substances

Positioning substance among others

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

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

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

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

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

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

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

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

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

optimize your search Export figures Interactive SSD  Export chart

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

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

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

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

optimize your search

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

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

Active link focusing on substance optimize your search

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)

Positioning HC50s optimize your search

Comparison of Substance  Select and Compare up to 5 substances

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

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

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

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

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

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

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

optimize your search Add, Edit & Manage your Data

optimize your search Share Data

Questions…

You can test it yourself  Register for a free version on :  Premium will be available for 2 hours