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Modelling-based Prioritisation for Substances: State of Play and Outlook

This article discusses the current state and future outlook of modelling-based prioritization for substances. It covers methods to prioritize substances, hazard and use assessment, gathering data from REACH registration, risk ranking, and more.

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Modelling-based Prioritisation for Substances: State of Play and Outlook

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  1. State of play and outlook of modelling based prioritisation Klaus Daginnus Institute for Health & Consumer Protection Joint Research Centre, European Commission Working Group E, Brussels 8-9 October 2009 http://ecb.jrc.ec.europa.eu/qsar/

  2. State of play • 4th expert group meeting • Methods to prioritise substances agreed • Timetable • 5th expert group meeting • Presentation & discussion of the results • Hazard assessment • PBT & vPvB assessment  • Use Assessment • Gathering data from REACH registration • Gathering data from SPIN www.spin2000.net/ • Risk Ranking (level 1) • combined score from hazard & use assessment  • DG ENV requested data from ECHA / SIEFs • No data available yet • Alternative gathering data From IUCLID implemented 

  3. Starting list Inputs • Member States: • Monitoring data (all MS) • DK, SK, SV, UK • European Parliament • Stakeholders: EEB, Greenpeace, IARW • Research • NORMAN http://www.norman-network.net/index_php.php , • Joint Danube Survey 2 http://www.icpdr.org/jds/ • OSPAR http://www.ospar.org/ (EEB, Greenpeace) • List of substances for priority action & • List of substances of possible concern • Joint Research Centre IHCP / Ex-ECB http://ecb.jrc.ec.europa.eu/ • PBT, RAR, IUCLID, ClassLab, ENDDA (in progress, see http://ec.europa.eu/environment/endocrine/strategy/short_en.htm )

  4. Starting list Output • CAS- Merge 2034 substances • Generation of 1892 Structures  Input for QSAR • Generation of Substance identification data • SMILES, INCHI, IUPAC Names • REACH: Registration date, EC Number, ... • Existing Substances Regulation: • PBT evaluation • Risk assessment reports: results aquatic concern • Classification & Labelling (substances hazardous for water R50-R53) • Pesticides: Status EC 91/414 • Source information: nominated by …

  5. Starting list modelling based prioritisation

  6. Hazard Assessment • REACH Guidance on Information requirements and chemical safety assessment • Part B - Hazard Assessment & • Part C - PBT & vPvB assessment • or according to scientific progress • Hazard Scoring • Total Score (PBT) = Score P + Score B + Score T + Score ED • If substance has been classified as P or B or T or is listed as endocrine active substance (CAT1&2), +1 has been added to the score • Total Score (vPvB) = 4

  7. Hazard Assessment Persistence • Assessment P • PISUITE Version 4 http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm • Priority BIOHCWIN > BIOWIN • BIOHCWIN has been developed specifically for the biodegradation half life prediction of petroleum hydrocarbons • BIOWIN estimates the probability of rapid aerobic biodegradation of an organic compound in the presence of mixed population of environmental microorganisms • Assessment vP • OECD LRTP tool www.oecd.org/.../0,3343,en_2649_34373_40754961_1_1_1_1,00.html • The OECD Pov and LRTP Screening Tool has been developed with the aim of using multimedia models for estimating overall persistence (Pov) and long-range transport potential (LRTP) of organic chemicals at a screening level, in the context of PBTs/POPs assessments.

  8. Hazard Scoring Bioaccumulation • Assessment B • Priority: experimental data > QSAR • Experimental data from PhysProp http://www.srcinc.com/what-we-do/product.aspx?id=133, data are accessible also from EPISUITE • Applied QSAR models: • EPISUITE (BCFBAF update Jan 2009) • CAESAR http://www.caesar-project.eu/ • JRC BCF model • Application of worst case for experimental data / QSAR at the 1st level

  9. Hazard Scoring Toxicity • Priority experimental data > QSAR • Priority chronic > acute toxicity data • Experimental data • ECETOC (TR 0091) http://www.ecetoc.org/ • Footprint www.eu-footprint.org • DSSTOX www.epa.gov/ncct/dsstox/ • QSAR data • 4 QSAR models [ADMET Predictor proprietary model, 3 JRC models) using the DSSTOX data were run to estimate toxicity using a consensus approach • PNECs were calculated with preference to • experimental data > QSAR (AF 1000) • chronic > acute toxicity data

  10. Workflow Hazard Scoring Toxicity (ECETOC) 1. Data mining ECETOC 2. Merging & Classification Merge ECETOC 436 Merge ECETOC WFD 203

  11. Exposure Scoring Use assessment Use index 0.1 controlled system 0.2 industrial use 0.5 wide dispersive use 1.0 used in the environment (pesticides, biocides) Use index * Production volume (t/y) Score 0 = 0-1 1 = 1-10 2 = 10-100 3 = 100-1000 4 > 1000 • IUCLID • 921 substances (merge WFD list) • > 12000 dossiers • SPIN • 301 substances

  12. Risk Ranking Scoring

  13. Workflow Risk Ranking (PBT) List P & B & T Score Risk P B T Excel Table + data for PEC calculation Score Risk Data pass, Data fail

  14. ECETOC TRA tool Proposed application to estimate PEC/PNEC ratio for substances with risk score = 1 • ECETOC has developed a tiered approach for calculating the exposure and related risks to consumers, workers and the environment caused by chemicals : • Tier 1: based on pre-defined and conservative use scenarios corresponding to Environmental Release Categories (ERC) described under REACH Guidance (Chapter R.16) • Tier 2: detailed risk assessment on previously identified uses (additional more realistic exposure input) Developed in Excel, contains the user interface and the datasheets Freely downloadable after registration from: http://www.ecetoc.org/tra

  15. ECETOC TRA tool

  16. Summary • Starting list of chemicals completed • relevant databases for Toxicity and Production volumes & uses data-mined • State of the art QSARs applied to fill data gaps • not applicable for inorganic, metall-organic compounds • Risk ranking carried out timely for Starting list, excel table available • Scores (hazard, use assessment, risk ranking) • PNECs water calculated • Substance identification data (Names, source of nomination, CAS, SMILES, ...) • Physical chemical data (log Kow, Solubility, multi-media fate, as input for PEC calculation) • De-listing criteria (legal status 91/414, ...)

  17. Outlook • Calculation of PEC and PEC/PNEC by TRA tool ECETOC • Refinement of PEC & PNEC by peer review recommended • risk assessment reports available? • data from research available? E.g. KNAPPE www.knappe-eu.org/ , NORMAN, … • JRC report in progress

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