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

3. 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,http://www.norman-network.net/index_php.php Joint Danube Survey 2 http://www.icpdr.org/jds/http://www.icpdr.org/jds/ OSPAR http://www.ospar.org/ (EEB, Greenpeace)http://www.ospar.org/ List of substances for priority action & List of substances of possible concern Joint Research Centre IHCP / Ex-ECB http://ecb.jrc.ec.europa.eu/ http://ecb.jrc.ec.europa.eu/ PBT, RAR, IUCLID, ClassLab, ENDDA (in progress, see http://ec.europa.eu/environment/endocrine/strategy/short_en.htm ) http://ec.europa.eu/environment/endocrine/strategy/short_en.htm

4. 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. 5 Starting list modelling based prioritisation

6. 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. 7 Hazard Assessment Persistence Assessment P PISUITE Version 4 http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm 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.ht ml 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. 8 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 EPISUITEhttp://www.srcinc.com/what-we- do/product.aspx?id=133 Applied QSAR models: EPISUITE (BCFBAF update Jan 2009) CAESAR http://www.caesar-project.eu/http://www.caesar-project.eu/ JRC BCF model Application of worst case for experimental data / QSAR at the 1 st level Hazard Scoring Bioaccumulation

9. 9 Hazard Scoring Toxicity Priority experimental data > QSAR Priority chronic > acute toxicity data Experimental data ECETOC (TR 0091) http://www.ecetoc.org/http://www.ecetoc.org/ Footprint www.eu-footprint.org www.eu-footprint.org DSSTOX www.epa.gov/ncct/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. 10 Workflow Hazard Scoring Toxicity (ECETOC) 1. Data mining ECETOC 2. Merging & Classification Merge ECETOC 436 Merge ECETOC WFD 203

11. 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. 12 Exposure assessment score Hazard assessment score 43210 411235 312235 222345 133445 055550 Risk Ranking Scoring

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

14. 14 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 ECETOC TRA tool

15. 15 ECETOC TRA tool

16. 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. 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, … www.knappe-eu.org/ JRC report in progress