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IUCLID Substance Data in AMBIT

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IUCLID Substance Data in AMBIT Ambit2 training Workshop Brussels, Sept 29, 2017 Meeting the Global Challenge of Applying New Scientific Methods to Improve Environmental and Human Health Risk Assessments REACH-loaded LRI Cheminformatic system AMBIT2 supporting read-across Dr. Bruno Hubesch Cefic LRI, Programme Consultant 1 LRI Mission • Advance approaches for assessing the safety of chemicals • Improve our understanding of the potential health and environmental risks • Work with partners in governmental agencies, academia, and industry • Build effective scientific networks linking research to practice and policy • Tailor its research to adapt to changing issues in chemical risk • Address public concerns to improve their confidence in our products • Leader in chemical safety assessment research • Support high-quality science to inform effective decision making by industry, regulators, and society. Three Regional Programs: - Europe (CEFIC) - United States (ACC) -Japan (JCIA) Annual ICCA LRI Workshop 3 http://lri.americanchemistry.com/LRI-Research-Program/Research- Strategies/ICCA-LRI-Global-Research-Strategy.pdf 4 2015-2016 Innovating Chemical Testing Understanding Everyday Exposures Translating Research Outcomes for Product Safety CEFIC Innovate methods to link Develop predictive models to Support model development and information at the molecular estimate exposures from integration to facilitate ecological level, such as epigenetics, to biomonitoring data risk assessment health and environmental Evaluate effects of cumulative Review and promote methods to impacts and aggregate exposures use epidemiologic data to Support the 3Rs – replace, involving dermal exposure and understand complex health reduce, and refine – for animal consumer products effects testing ACC Advance application and Develop predictive models for Translate high-throughput data extrapolation of cell-based estimating consumer exposures to real-world contexts and testing methods for human and screening and prioritizing applications, to facilitate risk- health risk assessments new chemicals based decision making Incorporate exposure and dose Improve interpretation of Advance approaches to better information to advance biomonitoring data for understand the scientific basis of interpretation and modeling of application to estimating epidemiological studies linking data from high-throughput cumulative exposures health effects to chemical assays exposures JCIA Develop and evaluate new Develop predictive and practical Assess the effects of chemicals testing methods, such as those models for estimating on ecosystems and the that use biomarkers, to improve occupational exposures environment assessment of chemicals and Monitor and predict potential Evaluate the safety of new products exposures from environmental chemical substances, such as Innovate high-throughput and in pathways nanomaterials, to promote vitro methods to facilitate responsible industrial chemical evaluation of genotoxicity of management large numbers of chemicals 5 Priorities: 7 key questions for the next 5-10 years Executing the long-term refocus of the LRI Key questions (< 10y) 1. Omics / 21st Century Toxicology: How to link information at molecular level to health impacts and interpreting results for meaningful decision making? 2. Predictive tools for health impact: What are pragmatic approaches for reducing complexity, whilst maintaining robust predictions of health effects? 3. Combination effects: How to identify combination effects scenarios of concern? 4. Eco-systems approach: Which new concepts enhance ecological relevance of risk assessment? 5. Real life Exposure: Which predictive, validated exposure scenarios apply to assessing environmental stressors? 6. Comparative assessment: How to interpret impact of health and environmental stressors? 7. Benefit to risks approaches: Can we understand societal drivers for public acceptance of innovation? 7 8 Read-across and Category formation Non-testing methods which are regularly applied to assess the safety of Chemicals . Used on average in 20% of the Endpoint Study Records, while QSAR is used in < 1% Accepted by most Regulatory Bodies if the approach taken is sufficiently justified and documented Supported by in-silico tools (see ECETOC, 2012, TR 116) . Using various methodologies like QSARs, rule-based predictions , similarity tools, etc. Why LRI AMBIT https://ambitlri.ideaconsult.net/ . An in-silico tool developed continuously since 2005 (http://ambit.sourceforge.net) . Goal of the LRI EEM9.3-IC project was enhancing the predictive power of AMBIT . Using large datasets of quality Substance data: ECHA & company DB & other sources . Implementing workflows for Assessments supporting the assessor in setting up a read across/category approach and in establishing a valid justification for the approach . Minimizing overall animal testing and resource costs by using available studies for other substances as well if appropriate 8 CEFIC LRI AMBIT Chemoinformatics System Transfer via Other Web service or *.i5z files Databases Data transfer Company IUCLID DB Data & ECHA IUCLID DB transfer as Major Data Sources LRI AMBIT Supporting Read across & Category formation Data transfer Transfer Other of 14570 Tools Dossiers 9 AMBIT2 ? OpenFoodTox database from EFSA VEGA (courtesy E.Benfenati, Mario Negri Institute, Milano Open source, Application Programming Interface available Stand alone and web versions IUCLID6 compatible New and better functionalities And more… 10 Acknowledgements CEFIC LRI EEM9.3-IC Project idea for LRI EEM9.3-IC o Volker Koch, Clariant (retired) o Joanna Jaworska, P&G (AMBIT 2005) Project input : Clariant CompTox Team o Udo Jensch (Toxicologist) o Volker Koch (Ecotoxicologist) o Qiang Li (Toxicologist) o Joachim Schneider-Reigl (Ecotoxicologist) Project implementation o Ideaconsult Ltd. www.ideaconsult.net Nina Jeliazkova, Nikolay Kochev 11 1 2 Acknowledgement CEFIC LRI would like to thank ECHA for providing the non- confidential IUCLID data which are accessible on the ECHA Website Datasets on 14570 Substances have been provided on January 12, 2016 by ECHA in Computer readable format allowing the import into AMBIT 12 Global marketing campaign /AMBIT2 1. EU/Brussels, April 20, 2017 (Article) Chemical Watch, “|Cefic’s AMBIT software tool reaching users around the globe” 2. EU/Helsinki, June 15-16, 2017: (Talk) ECOPA-SSCT Workshop 2017/CAAT-EU Academy, “Tools for Read-Across” 3. US/ Seattle, August 20-24, 2017: (Poster) WC10 / 10th World Congress on Alternatives & Animal Use 4. Launch campaign, Week Sept 4, 2017: LRI mailing list, website, Cefic Newsroom, Twitter, etc.. 5. EU/Bratislava, September 11-14, 2017:(Poster) EUROTOX 2017 6. EU/Brussels, Sept 29, 2017: Hands-on Training Workshop at Cefic 7. EU/Brussels, Oct 5-6, 2017: (Talk) CAAT-EU Academy, “Use of in silico tools in chemical’s hazard assessment” 8. EU/Milano, October 19, 2017 : (Talk) LIFE COMBASE Workshop on in silico methods and biocides, Milan, PROSIL/LIFE project workshop (Mario Negri) 13 Global marketing campaign /AMBIT 1. EU/Brussels/Jan: training WS at Cefic 2. EU/Brussels/Feb: (Talk) CAAT-EU / Cefic LRI WS 3. US/Washington/March: (Talk) CAAT-US /Cefic LRI WS 4. EU/ Finland, Helsinki, 19-20 April 2016: (Poster) Topical Scientific Workshop - New Approach Methodologies in Regulatory Science 5. US/ Florida, Miami, 13-17 June 2016: (Poster) 17th International Conference on QSAR in Environmental and Health Sciences 6. JP/Awaji Island, Japan, 15-16 June 2016: (Talk) Meeting the Global Challenge of Applying New Scientific Methods to Improve Environmental and Human Health Risk Assessments 7. KO/Seoul, South Korea, 13-15 July 2016: (Talk at) 14th International Nanotech Symposium & Nano-Convergence Expo, NANO KOREA 2016 8. EU/Helsinki, Finland, 1-2 September 2016: (Training/isntallation) ECHA 9. EU/Sevilla, Spain, 5-8 September 2016: (Poster at) EUROTOX 2016 10. EU/Milano, Italy, 21 September 2016: (Talk at) PROSIL/LIFE project workshop (Mario Negri)14 1 Dr. Qiang Li, Clariant, 29.09.2017 Workshop on CEFIC LRI Project EEM9.4 LRI AMBIT with IUCLID6 support and extended search capabilities Why AMBIT2 is good 2 Dr. Qiang Li, Clariant, 29.09.2017 General aspects on non-testing approaches Options that registrants use to cover REACH information requirements for different data endpoints Extract from “The use of alternatives to testing on animals for the REACH Regulation” Third Report under Article 117(3) of the REACH Regulation 3 Dr. Qiang Li, Clariant, 29.09.2017 Computational Toxicology Non-testing approaches are used to fill gaps in Human and Environmental Safety Assessment (ECETOC, 2012 TR116) : To avoid animal testing Reduce resource costs Bridge the gap of laboratory capacity availability Read-across and Category formation • Are Non-testing methods which are regularly applied to assess the safety of Chemicals and are accepted by most Regulatory Bodies if the approach taken is sufficiently justified and documented • Is supported by in-silico tools (see ECETOC, 2012, TR 116) using various methodologies like • QSARs, Expert systems allowing rule-based predictions , databases, etc. 4 Dr. Qiang Li, Clariant, 29.09.2017 What is AMBIT2? – Cheminformatics Data Management System – Developed within the CEFIC LRI EEM9 Project and is part of the LRI Toolbox (http://www.cefic-lri.org/lri-toolbox). – Free software – AMBIT2 consists of a database including more than 450.000 chemical structures and REACH dataset of 14.570 substances 5 Dr. Qiang Li, Clariant, 29.09.2017 AMBIT2 main functions – Search
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