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


Detailed Substances description

3D representation of substances Physical and Chemical constants

Formula, Smile and Use …

Library of ecotoxicity tests


Calculating HC50 & uncertainty


Calculating HC5 & uncertainty


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


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


HC50p per phyla

Optimize your analysis Classified column in an ascending order See the most and less sensitive species


PSD (Phyla Sensitivity Distribution)

Interactive PSD Show phyla used Select and Zoom

With zoom for details


Interactive PSD Info on each Phyla


SSD (Species Sensitivity Distribution)

Interactive SSD Species used Show Label/Phyla


Click on/off phyla of interest

Interactive SSD Select phyla Select indicator


Export figures

Interactive SSD Export chart

Statistical PNEC : HC5


Compare different methods Aldenberg or US-EPA Species or Phyla

Interactive figure Easy to read Easy to share


Several PNECs

Compare with ECHA

Check robustness of PNEC Assessment factor

Source test


EC50s per species

Follow each step of calculation Extrapolation information Most and less sensitive test, number of tests used


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



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


Click on each substance for more info

Active link focusing on substance


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



Comparison of Substance

Select and Compare up to 5 substances


Comparison of PSD

Compare PSD, SSD, positionning for Phyla and Species

Click on graph for info


Comparison of SSD



Positioning substances



Comparison of Substance


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


Add, Edit & Manage your Data


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

Documents

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