LRI ToolBoxCefic Long-range Research Initiative (LRI) Programme

« LRI ToolBox Mini Lunchtime Seminar »3 June 2010

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The LRI Tools

• ADEPT

• AMBIT

• ART

• BCF Database

• BiotS

• Busy

• CEMAS Database

• FeDTex

• GEMCO

• GREAT-ER

• IndusChemFate

• PBPK / MEGen

• RepDose

• TERRACE

ADEPT

• Atmospheric DEPosition and Transport model• Developed by Cefic LRI, TNO and WL Delft Hydraulics• Focuses on the reproduction of deposition fluxes of

chemicals and pollutants within Europe by means of modelling physical and chemical processes

Main researchers: Dr. Michiel Roemer (TNO-MEP,NL)Dr. Arthur Baart (Delft Hydraulics, NL)

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AMBIT

• Algebraic Manipulation by Identity Translation• Developed by Cefic LRI, P&G, and IdeaConsult (BG)• A software for chemoinformatic data management• Stores more than 450.000 chemical structures and their

identifiers such as CAS, Einecs, Inchi numbers.• REACH applicable PBT and analogues assessment• http://ambit.sourceforge.net/

Main researcher: Dr. Joanna Jaworksa (P&G Eurocor, BE)

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http://ambit.sourceforge.net/euras/

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ART

• Advanced REACH Tool• Developed by Cefic LRI and TNO, HSL, IOM, BAuA,

NRCWE and Utrecht University.• A mechanistic and Bayesian model of inhalation

exposure• Facilitates higher tier exposure assessment under

REACH guidance• Simple, easy-to-use, cost-effective• An ART training module is currently under

development• http://www.advancedreachtool.com/Main researcher: Dr. Erik Tielemans (TNO, NL) 6

http://www.advancedreachtool.com/

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BCF Database

• A quality screened fish Bio-Concentration Factor• Developed by Cefic LRI and EURAS• A gold standard database • Linked with the relational database AMBIT for further

(Q)SAR and alternative testing development• http://ambit.sourceforge.net/euras/

Main researcher: Dr. Bram Versonnen (EURAS, BE)

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BiotS

• Biotransformation Susceptibility software• Developed by Cefic LRI and CSL• A standalone desktop application with a graphical

user interface (GUI) in Java version 5• Designed to identify whether a query chemical

may be suscebtible to biotransformation/metabolism in aquatic organisms

• Supplied in an installation file

Main researcher: Dr. Alistair Boxall (CSL, UK)9

Busy

• Bayesian Uncertainty System• A Mathematica Package for Bayesian, Risk and

Second-Order Distributions• Developed by Cefic LRI and IRAS• A tool for probabilistic uncertainty analysis in

environmental risk assessment of chemicals• http://busymath.googlepages.com

Main researcher: Dr. Tom Aldenberg (RITOX, NL)

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http://busymath.googlepages.com

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CEMAS Database

• Chemical Exposure Management and Assessment System

• Developed by Cefic LRI, IOM, Utrecht University and the University of Aberdeen

• A Database for Workplace Exposure Measurements 

• Handles Inhalation and Dermal exposure samples

• http://www.cemas.org/

Main researcher: Dr. John Cherrie (IOM, UK)12

FeDTex

• Fertility and Developmental Toxicity in Experimental Animals

• Developed by Cefic LRI and Fraunhofer ITEM.• Uses structure- and risk-based methods to

identify endocrine disrupting chemicals under REACH

• Addresses reproductive toxicity including one-, two- and three-generational studies.

• FeDTex database is currently under constructionMain researcher: Dr. Inge Mangelsdorf (Fraunhofer

ITEM, DE)13

GEMCO

• Generic Estuary Model for COntaminants’ • Developed by Cefic LRI, Deltares, IFREMER and IVM• Designed to predict the environmental

concentrations associated with chemical production, use and disposal

• Contains more than 50 input parameters related to the description of the hydraulics, geometry, emission and the chemical and environmental conditions

Main researcher: Ir. Leo Postma (Deltares, NL)14

GREAT-ER

• Geography-referenced Regional Exposure Assessment Tool for European Rivers

• Developed by Cefic LRI, INTEVATION (DE) and Cranfield University 

• A model for environmental risk assessment and management of chemicals in river basins

• Designed for use at a post-screening level under REACH and the EU Water Framework Directive (WFD)

• More than 8.000 visits in 2010!• www.great-er.orgMain researcher: Dr. Frank Koormann (Intevation, DE)

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www.great-er.org

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IndusChemFate

• A newly developed PBTK model for the derivation of human biomonitoring equivalent guidance values (BEGV) for multiple (data-poor) chemicals

• Under development by Cefic LRI and IndusTox• A first tier or screening tool that requires a minimum

of input data• A software tool in MS- Excel• Presentation of the tool and expert panel at Cefic on

22 June 2010.Main researcher: Dr. Frans Jongeneelen (IndusTox, NL)

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PBPK / MEGen

• Model Equation Generator• Developed by Cefic LRI and HSL• A 'proof of concept' intuitive user interface for the

rapid generation and analysis of PBPK models• Enables the user to describe physiology, biology and

toxicology in order to output a set of mathematical equations

• More than 245 registered users from 40 countries• http://xnet.hsl.gov.uk/megenMain researcher: Dr. George Loizou (HSL, UK)

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http://xnet.hsl.gov.uk/megen

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RepDose

• Relational database on subacute to chronic toxicity• Developed by Cefic LRI and Fraunhofer ITEM• A relational database on experimental NOEL/LOEL

values• Contains quality-assured data on subacute to chronic

toxicity from nearly 2300 studies on 655 chemicals• Useful in preparing dossiers and classifying

compounds under REACH and GHS• 116 registered users only in 2010• www.fraunhofer-repdose.deMain researcher: Dr. Inge Mangelsdrof (ITEM, DE)

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www.fraunhofer-repdose.de

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TERRACE

• Terrestrial Runoff Modelling for Risk Assessment of Chemical Exposure

• Developed by Cefic LRI, Cranfield University and the University of Durham

• A state-of-the-art tool for better prediction of concentrations of chemicals in waters entering river systems 

• Uses a Geographical Information System (GIS)  • Provides outputs of Predicted Environmental

Concentrations (PECs) for use in risk assessment of chemical exposure

Main researcher: Dr. Sue White (Cranfield University, UK)22

LRI Toolbox: What’s next?

• Organize by areas (REACH, eco, human etc.)• Categorize by

QA Regulatory acceptance Ease of use Support Applicability

• Expand LRI tools/ same purpose ORCHESTRA, OPENTOX

• Dissemination

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Contact

Dr. Bruno Hubesch

Long-Range Research Initiative (LRI) Programme Manager

bhu@cefic.be+322-6767492