See deadlines to be in time with abstract submission, registration and workshop proceedings.

Monday, June 18th, 2012

12:00 –

Registration

Opening session

15:20 – 15:30

Opening Words

Uko Maran

15:30 – 16:10

QSAR and REACH: Problems and Potential

David Livingstone

ChemQuest, Sandown, Isle of Wight, UK

16:10 – 16:50

Environmental QSAR Modeling: Where have you been, where are you going?

Alexander Tropsha

University of North Carolina at Chapel Hill, Chapel Hill, US

16:50 – 17:10

Coffee

Session 1: Modeling challenges for nanomaterials

Chair person: James Rathman

17:10 – 17:50

Plenary talk

Deriving relationships between effects and characteristics of nanomaterials

Teresa F. Fernandes

Heriot-Watt University, Edinburgh, Scotland, UK

17:50 – 18:10

Oral presentation

QSAR Investigation of the Potential Biological Activity of Functionalised Nanoparticles

E. Papa

University of Insubria, Varese, Italy

18:30 –

Reception

Tuesday, June 19th, 2012

Session 2: Novel (Q)SAR Approaches I

Chair persons: James Devillers & Sulev Sild

8:40 – 9:20

Plenary talk

Externally Predictive QSAR Models: Thresholds of Acceptance by Various External Validation Criteria and Critical Inspection of Scatter Plots

P. Gramatica

University of Insubria, Varese, Italy

9:20 – 9:40

Oral presentation

On the use of atom specific versus molecular descriptors in development of QSARs for PCBs and PCDD/Fs

P. L. Andersson

Umeå University, Umeå, Sweden

9:40 – 10:00

Oral presentation

Category Formation for Respiratory Sensitisation

S. J. Enoch

Liverpool John Moores University, Liverpool, England

10:00 – 10:20

Oral presentation

Computational platform for predicting reactivity profile of chemicals

C. Kuseva

University "Prof. As. Zlatarov", Bourgas, Bulgaria

10:20 – 10:40

Oral presentation

Towards predictive toxicology – an industrial perspective

K. Travis

Syngenta Ltd, Jealott's Hill International Research Centre, UK

10:40 – 11:00

Coffee, Posters are up

Session 3: Integrating ADME Predictions into Predictive Toxicology

Chair persons: Igor Tetko & Marjan Vračko

11:00 – 11:20

Oral presentation

Identification of pregnane X receptor ligands by QSAR analysis and correlations with genotoxicity, endocrine disruption and teratogenicity

M. Dybdahl

Technical University of Denmark, Søborg, Denmark

11:20 – 11:40

Oral presentation

Coping with Unbalanced Datasets in Modeling Oral Absorption

T. Ghafourian

Universities of Kent and Greenwich, Chatham, Kent, UK

11:40 – 12:00

Oral presentation

Predicting in vivo liver genotoxicity and in vivo bone marrow micronucleus formation simulating in vivo metabolism

P. Petkov

University "Prof. As. Zlatarov", Bourgas, Bulgaria

12:00 – 12:20

Oral presentation

Novel antimalarial drug candidates generated in silico by analysis of public HTS data

R.D. Clark

Simulations Plus, Inc., USA

12:20 – 12:40

Oral presentation (s)

In-silico pharmacokinetic studies on dermal exposure to coumarin and other cosmetic additives: An integrated approach to model kinetics within living systems

M. Gajewska

EC – JRC, Institute for Health & Consumer Protection, Ispra, Italy

12:40 – 14:00

Lunch

Session 4: Cheminformatics Solutions for Environmental and Health Sciences

Chair persons: Aleksander Tropsha & Jurii Sushko

14:00 – 14:20

Oral presentation

It is all about SVM, Signatures, and Bioclipse

L. Carlsson

AstraZeneca R&D, Södertälje, Sweden

14:20 – 14:40

Oral presentation

Development of a Knowledge-based System for Predicting Toxicity in Tetrahymena pyriformis

M. P. Payne

Lhasa Limited, Leeds, UK

14:40 – 15:00

Oral presentation (s)

Prioritization of chemicals according to their PBT profile

D. Georgieva

University "Prof. As. Zlatarov", Bourgas, Bulgaria

15:00 – 15:20

Oral presentation

ToxML, a Data Exchange Standard with Content Controlled Vocabulary Used to Build Better (Q)SAR models

M. Ali

Lhasa Limited, Leeds, UK

15:20 – 15.40

Oral presentation

Electronic organization and archiving of QSAR/QSPR model information

S. Sild

University of Tartu, Tartu, Estonia

15:40 – 16:10

Coffee & Posters

16:10 – 18:10

Poster Session


19:00 –

Walking Tour (about 1.5-2h)

Wednesday, June 20th, 2012

Session 5: Toxicology Data, Curation & Mining

Chair persons: Ralph Kühne & Lothar Terfloth

9:00 – 9:40

Plenary talk

Linking the silos: Data and predictive models integration in toxicology

Nina Jeliazkova

Ideaconsult Ltd., Sofia, Bulgaria

9:40 – 10:00

Oral presentation

Online database of toxicological structure alerts

I. Sushko

eADMET GmbH, Neuherberg, Germany

10:00 – 10:20

Oral presentation

Development of a Chemical Hazards Database for Risk Assessments in Food and Feed

E. Fioravanzo

S-IN Soluzioni Informatiche, Vicenza, Italy

10:20 – 10:40

Oral presentation (s)

Data series mining of toxicity data from scientific articles – from data point timelines to well curated dataset – on example of published T.Pyriformis data.

V. Ruusmann

University of Tartu, Tartu, Estonia

10:40 – 11:00

Coffee & Posters

Session 6: Modelling Environmental Toxicity and Fate

Chair persons: Taravat Ghafourian & Ester Papa

11:00 – 11:40

Plenary talk

QSAR Modeling of Juvenoids: Successes, Failures and Prospects

J. Devillers

CTIS, Rillieux La Pape, France.

11:40 – 12:00

Oral presentation

Modelling Hydrophobicity Contributions of Cationic Fragments to LogP, and Application to QSAR for aquatic toxicity to cationic surfactants

D. W. Roberts

Liverpool John Moores University, Liverpool, UK

12:00 – 12:20

Oral presentation

Ecotoxicity QSARs Based on Partial Charge Descriptors

A. Furuhama

National Institute for Environmental Studies, Tsukuba, Japan

12:20 – 12:40

Oral presentation

Screening for Low Aquatic Bioaccumulation: Applicability Domains and Prediction Confidence of the BCF Waiving Scheme

M. Nendza

Analytisches Laboratorium, Luhnstedt, Germany

12:40 – 14:00

Lunch

Session 7: Novel (Q)SAR Approaches II

Chair persons: Chihae Yang & Steve Enoch

14:00 – 14:40

Plenary talk

QSPRs and QPPRs for developing physiologically-based pharmacokinetic models: Progress to-date and Challenges ahead

K. Krishnan

Université de Montréal, Canada

14:40 – 15:00

Oral presentation

An integrated model for ready biodegradability for regulatory use

E. Benfenati

Istituto di Ricerche Farmacologiche Mario Negri, Milano, Italy

15:00 – 15:20

Oral presentation

Improving uncertainty assessment of QSAR models: the impact of experimental error on individual predictions

C. Tebby

METO, INERIS, Verneuil en Halatte, France.

15:20 – 15:40

Oral presentation

Consensus Prediction of Toxicity for large and structurally diverse datasets

T. Martin

U.S. Environmental Protection Agency, Cincinnati (OH), USA

15:40 – 16:00

Oral presentation

Predicting Mixture Toxicity

S. Dimitrov

University "Prof. As. Zlatarov", Bourgas, Bulgaria

16:20 – 20:00

Excursion to Estonian Open Air Museum

Thursday, June 21th, 2012

Session 8: Read-Across as a Solution for Filling Data Gaps

Chair persons: Sabcho Dimitrov & Judith Madden

9:00 – 9:40

Plenary talk

Use of Read-Across in Filling Data Gap for Assessments

N. Aptula

Safety and Environmental Assurance Centre, Unilever, England

9:40 – 10:00

Oral presentation

Read-Across Model to Predict the Octanol/Water Partition Coefficient

R. Kühne

Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany

10:00 – 10:20

Oral presentation

Hazard Evaluation Support System for Predicting Repeated Dose Toxicity Using Toxicological Categories

Y. Sakuratani

National Institute of Technology and Evaluation, Tokyo, Japan

10:20 – 10:40

Oral presentation (s)

Formation of Chemicals Categories for Organ-Level Toxicity Employing the Adverse Outcome Pathway Approach

M.D. Nelms

Liverpool John Moores University, Liverpool, England

10:40 – 11:00

Coffee & Posters

Session 9: Prediction of Chronic Toxicity and Organ Level Effects

Chair persons: Patrik Andersson & Uko Maran

11:00 – 11:40

Plenary talk

Strategies for the In Silico Prediction of Liver Toxicity

M.T.D. Cronin

Liverpool John Moores University, Liverpool, England

11:40 – 12:00

Oral presentation

Stratified Prediction of Drug Toxicity through 3D Liver Models

J.G. Diaz Ochoa

Insilico Biotechnology AG, Stuttgart, Germany

12:00 – 12:20

Oral presentation (s)

Predicting protein binding potency by using DPRA reactivity data

I. Popova

University "Prof. As. Zlatarov", Bourgas, Bulgaria

12:20 – 12:40

Oral presentation

Drugs, Non-Drugs, and Disease Category Specificity: Organs Effects by Ligand Pharmacology

A. T. Garcia-Sosa

University of Tartu, Tartu, Estonia

12:40 – 14:00

Lunch

Session 10: Safety and risk assessment solutions for food and cosmetics

Chair persons: Giuseppina Gini & Nina Jeliazkova

14:00 – 14:40

Plenary talk

The applicability of the Threshold of Toxicological Concern (TTC) to chemicals in food and cosmetics

A.P. Worth

EC - JRC, Institute for Health & Consumer Protection, Ispra, Italy

14:40 – 15:00

Oral presentation

Design and Development of an Institutional Knowledge-base for Chemical Evaluation and Risk Estimation in Food Safety

K. Arvidson

US FDA CFSAN, USA

15:00 – 15:20

Oral presentation

A Mode-of-Action-based QSAR approach to toxicity models implemented in Chemical Evaluation and Risk Estimation System

C. Yang

Altamira LLC, USA

15:20 – 15:40

Oral presentation

Integrated Workflow to Predict Reactive Toxicity of Toxicants and Their Metabolites

J.A.H. Schwöbel

Molecular Networks GmbH, Erlangen, Germany

15:40 – 16.10

Student award election results

Best poster presentation

16:10 – 16:30

Coffee & Posters

Session 11: (Q)SAR in Adverse Outcome Pathways & Future Perspectives of (Q)SAR

Chair person: Kannan Krishnan

16:30 – 17:10

Plenary talk

Integrating QSAR models into Adverse Outcome Pathways

T.W. Schultz

OECD, Environmental Health and Safety Division, Paris, France

17:10 – 18:10

Round Table Discussion


Future Perspectives of (Q)SAR - towards new ideas, solutions and challenges


18:10 – 18:20

Presentation of QSAR-2014

19:30 –

Grand Feast Of The Honorables (Banquet),
including International QSAR Award ceremony

Friday, June 22th, 2012

Session 12: Novel (Q)SAR Approaches III

Chair persons: Emilio Benfenati & Villem Aruoja

9:20 – 10:00

Plenary talk

Read-across, Structural Alert and Consensus Prediction of Acute Fish Toxicity – Opportunities for Reducing Animal Testing

G. Schüürmann

Helmholtz Centre for Environmental Research, Leipzig, Germany

10:00 – 10:20

Oral presentation

Automatic knowledge extraction from chemical structures: the case of mutagenicity prediction

G. Gini

Politecnico di Milano, Milano, Italy

10:20 – 10:40

Oral presentation

Tautomerism and QSAR: Implementation in OECD QSAR Toolbox

G. Poryazova

University "Prof. As. Zlatarov", Bourgas, Bulgaria

10:40 – 11:00

Coffee

Session 13: Regulatory Use of (Q)SARs

Chair persons: Mark Cronin & Gerrit Schüürmann

11:00 – 11:40

Plenary talk

The use of QSARs under REACH after the first registration deadline

M. Valentini

European Chemicals Agency (ECHA), Helsinki, Finland

11:40 – 12:00

Oral presentation

Free QSARs in Regulatory Eco/Toxicology: Feedback from Users

B. Fraysse

EquiTox, Lyon, France

12:00 – 12:20

Oral presentation

Documentation of in-silico methods for regulatory issues: Practical Examples and suggestions

F. Stock

German Federal Environment Agency, Dessau-Roßlau, Germany

12:20 – 12:40

Oral presentation

A quantitative weight-of-evidence approach used in decision support for safety and risk assessment

J.F. Rathman

Chemical and Biomolecular Engineering, Ohio State University, USA

12:40 – 13:00

Closing Remarks

13:00 – 14:30

Farewell Lunch

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