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MONDAY
JUNE 16th, 2014 |
9:00 |
Workshop Registration (only for participants to QsarDB course) |
9:30 - 13:00 |
Half-day course |
Course on QsarDBU. Maran (University of Tartu, Estonia) More info |
14:00 |
Workshop Registration (for all participants) |
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OPENING SESSION |
15:20 - 15:30 |
Opening words |
E. Benfenati (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy) |
15.30 - 16:10 |
Opening talk |
Using Adverse Outcome Pathways to guide the design of computational models and integrated testing strategies for the hazard assessment of chemicals
M. Whelan (EC Joint Research Centre, Italy) |
16:10 - 16:50 |
Opening talk |
Combining High-Throughput Screening and QSAR: Collaborative efforts to build models for the Estrogen Receptor and other receptor targets
R. Judson (US Environmental Protection Agency, USA) |
16:50 - 17:10 |
Coffee break |
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SESSION 1: Perspectives on Adverse Outcome Pathways |
17:10 - 17:50 |
Plenary talk |
Predicting Organ Level Toxicity: From Adverse Outcome Pathways to In Silico Tools for Prediction
M.T.D. Cronin (Liverpool John Moores University, UK)
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17:50 - 18:10 |
Oral presentation |
A step forward in read-across acceptance: Characterisation of uncertainties using a systematic framework and moving towards read-across enhancement using the AOP conceptA. O. Aptula (SEAC, Unilever R&D, UK) |
18:30 - 20:30 |
Welcome Dinner for all participants at Istituto Mario Negri |
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TUESDAY JUNE 17th, 2014 |
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SESSION 2: Defining uncertainty of QSAR models and improving their acceptability |
9:00 - 9:40 |
Plenary talk |
The use (and non-use) of QSARs for assessing safer alternativesJ. Tunkel (SRC Inc., USA) |
9:40 - 10:00 |
Oral communication |
Accessibility, traceability and reproducibility of QSAR-sU. Maran (University of Tartu, Estonia) |
10:00 - 10:20 |
Oral communication |
A quantitative weight-of-evidence approach for estimating uncertainty and integrating alerts, read-across and QSARJ.F. Rathman (Ohio State University, USA) |
10:20 - 10:40 |
Oral communication |
One is a Lonely Number – Using Statistical Confidence Scoring to Improve QSPR ModellingF.P. Steinmetz (Liverpool John Moores University, UK) |
10:40 - 11:10 |
Coffee break, Posters are up |
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SESSION 3: Novel software and tools |
11:10 - 11:30 |
Oral communication |
Chemical landscapes for safety assessment and compound selectionN. Jeliazkova (Ideaconsult Ltd., Bulgaria) |
11:30 - 11:50 |
Oral communication |
Reshaped Sequential Replacement algorithm: an efficient approach to variable selectionR. Todeschini (University of Milano-Bicocca, Italy) |
11:50 - 12:10 |
Oral communication |
Toolbox Phase 3 Development - New PerspectivesT. Sobanski (ECHA, Finland) |
12:10 - 12:30 |
Oral communication |
QSARINS: a new software for the development, analysis and validation of MLR models and QSARINS-Chem: Insubria datasets and QSAR/QSPR models for environmental pollutantsS. Cassani (University of Insubria, Italy) |
12:30 - 12:50 |
Oral communication |
A novel unsupervised method for reducing the dimensionality of large QSAR datasetsD. Ballabio (University of Milano-Bicocca, Italy)
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12:50 - 14:10 |
Lunch |
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SESSION 4: Models for human health effects |
14:10 - 14:30 |
Oral communication |
Model for Predicting Respiratory Sensitization - On-going DevelopmentsC. Kuseva (University "Prof. D-R Asen Zlatarov", Bulgaria) |
14:30 - 14:50 |
Oral communication |
Analysing the effect of data quality on the predictive performance of structural alerts for identifying drugs capable of inducing phospholipidosisK. R. Przybylak (Liverpool John Moores University, UK) |
14:50 - 15:10 |
Oral communication |
Extrapolation Workflow for Predicting Mutagenicity of ChemicalsP. Petkov (University "Prof. D-R Asen Zlatarov", Bulgaria) |
15:10 - 15:30 |
Oral communication |
Applicability domain for mutagenicity models: an a priori approach, based on chemical classesR. Gonella Diaza (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy) |
15:30 - 16:00 |
Coffee break + Posters |
16:00 - 18:00 |
Poster session and courses |
Short course on ToxTree16:15 - 17:00 N. Jeliazkova (Ideaconsult Ltd, Bulgaria) toxtree.sourceforge.net
Short course on VEGA17:15 - 18:00 A. Manganaro (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy) www.vega-qsar.eu
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WEDNESDAY
JUNE 18th, 2014 |
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SESSION 5: Models for ecotoxicological and environmental effects |
9:00 - 9:40 |
Plenary talk |
Structure-activity relationship (SAR) modeling of mosquito larvicidesJ. Devillers (CTIS, France) |
9:40 - 10:00 |
Oral communication |
Study of Influence of Oganochlorines on GABA-receptors to Daphnia magnaV .Tonkopii (Russian Academy of Sciences, Russia) |
10:00 - 10:20 |
Oral communication |
Predictive QSAR Modeling for Toxicity of Ionic Liquids to Daphnia magna: Aromaticity vs. LipophilicityK. Roy (Jadavpur University, India) |
10:20 - 10:40 |
Oral communication |
A QSAR Model For Acute Aquatic Toxicity Towards Daphnia magnaM. Cassotti (University of Milano-Bicocca, Italy) |
10:40 - 11:10 |
Coffee break + Posters |
11:10 - 11:30 |
Oral communication |
Discriminating toxicant classes by mode of action: Baseline and excess toxicityM. Nendza (Analytisches Laboratorium, Germany) |
11:30 - 11:50 |
Oral communication |
Unsupervised Classification of Mechanisms of Action for Aquatic Toxicity of BenzenesT. Schultz (The University of Tennessee, USA) |
11:50 - 12:10 |
Oral communication |
State of the Art in Application of QSAR techniques for Predicting Mixture Toxicity in Environment Risk AssessmentJ. Kim (KIST Europe, Germany) |
12:10 - 12:30 |
Oral communication |
Classification models for the bio-concentration factorG. Piir (University of Tartu, Estonia) |
12:30 - 14:00 |
Lunch |
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SESSION 6: QSAR and REACH |
14:00 - 14:40 |
Plenary talk |
Checking the applications of (Q)SAR approaches in the framework of the REACH regulationE. Mombelli (INERIS, France) |
14:40 - 15:00 |
Oral communication |
Development of software for REACH assessment of substancesV. Drgan (National Institute of Chemistry, Slovenia) |
15:00 - 15:20 |
Oral communication |
Identification of structural alerts for reproductive and developmental toxicity for prioritization purposesA. Roncaglioni (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy) |
15:20 - 15:40 |
Oral communication |
Representation and Hazard Assessment of UVCB SubstancesD. Georgieva (University "Prof. D-R Asen Zlatarov", Bulgaria) |
15:40 - 16:00 |
Coffee break + Posters |
16:00 - 16:40 |
Plenary talk |
The use of QSARs under REACH after the second registration deadlineM. Valentini (ECHA, Finland) |
16:40 - 17:00 |
Oral communication |
Prediction of thermal stability of organic compounds for REACHP. Rotureau (INERIS, France) |
17:00 - 17:40 |
Round table | with regulators and industry representatives
Confirmed participants
- Marco Valentini - ECHA, Finland
- Ralf Knauf - Centro REACH S.r.l., Italy
- Enrico Mombelli - INERIS, France
- Anna Böhnhardt - UBA, Germany
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17:40 - 18:30 |
Poster session and courses |
Short course on EPISuiteJ. Tunkel (SRC Inc., USA) www.epa.gov/oppt/exposure/pubs/episuite.htm |
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THURSDAY
JUNE 19th, 2014 |
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SESSION 7: QSAR and Cosmetics (I) |
9:00 - 9:40 |
Plenary talk |
Prospects and Limitations of QSARs for Regulatory UseQ. Chaudhry (The Food & Environment Research Agency, UK) |
9:40 - 10:00 |
Oral communication |
Modeling in the Cosmetics IndustryA. Detroyer (L'Oréal Paris, France) |
10:00 - 10:20 |
Oral communication |
Different approaches for modeling repeated dose toxicityF. Pizzo (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy) |
10:20 - 10:40 |
Oral communication |
New Computational Approaches for Repeated Dose Toxicity Prediction in view of the Safety Assessment of Cosmetic IngredientsA.N. Richarz (Liverpool John Moores University, UK) |
10:40 - 11:00 |
Coffee break + Posters |
11:00 - 11:20 |
Oral communication |
In vitro to in vivo extrapolation in the assessment of chemical safety – a case study on caffeine – containing cosmeticsA. Paini (EC Joint Research Centre, Italy) |
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SESSION 8: QSAR and Cosmetics (II) |
11:20 - 11:40 |
Oral communication |
In silico Implementation of AOPs: Proof-of-concept Scheme for Skin SensitizationK. Gerova (University "Prof. D-R Asen Zlatarov", Bulgaria) |
11:40 - 12:00 |
Oral communication |
Electrophilic reactivity and skin sensitization potency of SNAr electrophilesD. W. Roberts (Liverpool John Moores University, UK) |
12:00 - 12:20 |
Oral communication |
Predicting skin phototoxicity from electronic transitionsD. Asturiol (EC Joint Research Centre, Italy) |
12:20 - 12:40 |
Oral communication |
Acute Oral Toxicity Modeling Accounting for Mechanism and Toxicological Mode of ActionD. Nedelcheva (University "Prof. D-R Asen Zlatarov", Bulgaria) |
12:40 - 14:00 |
Lunch |
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SESSION 9: Exploring properties and effects relevant for human toxicity, relevant for cosmetics and other sectors |
14:00 - 14:20 |
Oral communication |
New software to support read across, based on multiple profilersG. Gini (Politecnico di Milano, Italy) |
14:20 - 14:40 |
Oral communication |
Multi-scale modeling: prediction of in vivo hepatotoxicity from in vitro dataS. Teng (INERIS, France) |
14:40 - 15:00 |
Oral communication |
The role of Transporters in the prediction of biliary excretion of compoundsT. Ghafourian (Universities of Kent and Greenwich, UK) |
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SESSION 10: In silico strategies for food safety |
15:00 - 15:20 |
Oral communication |
Integration of in silico models to establish safety concern of chemicals in foodE. Lo Piparo (Nestlé Research Center, Switzerland) |
15:20 - 15:40 |
Oral communication |
QSAR screening of food contact material substances: Potential human health effectsM. Dybdahl (Technical University of Denmark, Denmark) |
15:40 - 16:10 |
Coffee break + Posters |
16:10 - 17:00 |
Round table | with regulators and industry representatives on QSAR for cosmetics
Confirmed participants - Q. Chaudhry (The Food & Environment Research Agency, UK)
- A. Richarz (Liverpool John Moores University, UK)
- A. Detroyer (L'Oréal Paris, France)
- L. Sousselier (UNITIS, France)
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17:00 - 17:20 |
Student award election results |
17:20 - 17:30 |
Presentation of QSAR 2016 |
17:30 - 18:15 |
Courses |
Short course on VEGAA. Manganaro (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy) www.vega-qsar.eu |
20:00 |
Social dinner |
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FRIDAY
JUNE 20th, 2014 |
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SESSION 11: NanoQSAR |
9:00 - 9:40 |
Plenary talk |
Nano-QSARs: challenges and opportunitiesR. Rallo (Universitat Rovira i Virgili, Catalunya) |
9:40 - 10:00 |
Oral communication |
Descriptors for NanoQSARN. Golbamaki Bakhtyari (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy) |
10:00 - 10:20 |
Oral communication |
QSAR Studies of Nano Bio-Active Compounds Invoking DFT Based Quantum Mechanical DescriptorsT. Chakraborty (Manipal University Jaipur, Rajasthan, India) |
10:20 - 10:40 |
Oral communication |
Nanoparticle toxicity vs electronic structure - a quantum chemical building block perspectiveG. Schüürmann (Helmholtz-Zentrum für Umweltforschung, Germany) |
10:40 - 11:00 |
Coffee break |
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SESSION 12: Modelling sophisticated properties of chemicals of biological interest |
11:00 - 11:20 |
Oral communication |
Regression models based on molecular graphs for copper(II) binding to tetrapeptides containing histidyl residueN. Raos (Institute for Medical Research and Occupational Health, Croatia) |
11:20 - 11:40 |
Oral communication |
Molecular modelling of LXR binding in relation to the MoA/AOP framework for liver steatosisE. Fioravanzo (S-IN Soluzioni Informatiche srl, Italy) |
11:40 - 12:00 |
Oral communication |
hERG blocking of acids and zwitterions characterized by three thresholds for pKa, size and reactivityN. G. Nikolov (Technical University of Denmark, Denmark) |
12:00 - 12:20 |
Oral communication |
The Art and Science of Predicting Ionization ConstantsR. Fraczkiewicz (Simulations Plus, USA) |
12:20 - 12:40 |
Closing remarks |
12:40 - 14:00 |
Lunch |
14:00 - 17:00 |
Half-day course |
Course on NanoQSARLang Tran (Institute of Occupational Medicine, Edinburgh, UK) |
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