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

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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

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

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

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

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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

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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)

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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

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

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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

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

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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

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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

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

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

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

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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

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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)

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

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

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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.

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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

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

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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

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

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

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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...

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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.

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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.

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

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

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Access to the database

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Database presentation

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Adapting data

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

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Species database linked to ITIS

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optimize your search Selecting substances

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

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

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Library of ecotoxicity tests

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optimize your search Calculating HC50 & uncertainty

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optimize your search Calculating HC5 & uncertainty

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optimize your search Calculating PNEC

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Compare up to 5 substances

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Positioning substance among others

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

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

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

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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

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

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

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

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

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

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optimize your search Export figures Interactive SSD Export chart

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

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

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

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optimize your search Traceability with detailed sources Access to all traceability All tests are referenced You can access the source if its available for free on internet

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optimize your search

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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

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

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Active link focusing on substance optimize your search

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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)

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Positioning HC50s optimize your search

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Comparison of Substance Select and Compare up to 5 substances

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

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

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

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

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

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

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Support AiiDA evolution Add, edit, manage Share data

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optimize your search Add, Edit & Manage your Data

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optimize your search Share Data

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Questions

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