AiiDA v3.0 ( Aquatic Impact Indicator Database ) presentation & training
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Transcript of AiiDA v3.0 ( Aquatic Impact Indicator Database ) presentation & training
AIIDA V3.0(AQUATIC IMPACT INDICATOR DATABASE)
PRESENTATION & TRAINING
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
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 24 000 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
☼ 10159 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 searchOptimize your query Combine search parameters Create custom request with logic connector
Advanced search tool
optimize your search
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
HC50p 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
EC50s 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
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
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 HC50
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 : http://aiida.tools4env.com/register
Premium will be available for 2 hours