Workshop Programme

The programme of the workshop will be mainly based on presentations proposed by registrants and by officially invited speakers.

Round tables with representatives of chemical industry and regulatory bodies have been planned to discuss and clarify important topics.

What's new in 2014? We have introduced the single day registration, three sessions have been planned with specific topics relevant for industrial needs:

Moreover, we have introduced two type of free courses:

  • Four short courses (~ 40 min) at the end of days 2-3-4
  • Two half-day courses on day 1 and 5

The preliminary programme can be found below

(Update: May 27th 2014)

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Programme

MONDAY

JUNE 16th, 2014

TUESDAY

JUNE 17th, 2014

WEDNESDAY

JUNE 18th, 2014

THURSDAY

JUNE 19th, 2014

FRIDAY

JUNE 20th, 2014

MONDAY JUNE 16th, 2014

9:00

Workshop Registration (only for participants to QsarDB course)

9:30 - 13:00

Half-day course

Course on QsarDB

U. Maran (University of Tartu, Estonia)
More info

14:00

Workshop Registration (for all participants)

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

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)

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 concept

A. O. Aptula (SEAC, Unilever R&D, UK)

18:30 - 20:30

Welcome Dinner for all participants at Istituto Mario Negri

TUESDAY JUNE 17th, 2014

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 alternatives

J. Tunkel (SRC Inc., USA)

9:40 - 10:00

Oral communication

Accessibility, traceability and reproducibility of QSAR-s

U. 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 QSAR

J.F. Rathman (Ohio State University, USA)

10:20 - 10:40

Oral communication

One is a Lonely Number – Using Statistical Confidence Scoring to Improve QSPR Modelling

F.P. Steinmetz (Liverpool John Moores University, UK)

10:40 - 11:10

Coffee break, Posters are up

SESSION 3: Novel software and tools

11:10 - 11:30

Oral communication

Chemical landscapes for safety assessment and compound selection

N. Jeliazkova (Ideaconsult Ltd., Bulgaria)

11:30 - 11:50

Oral communication

Reshaped Sequential Replacement algorithm: an efficient approach to variable selection

R. Todeschini (University of Milano-Bicocca, Italy)

11:50 - 12:10

Oral communication

Toolbox Phase 3 Development - New Perspectives

T. 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 pollutants

S. Cassani (University of Insubria, Italy)

12:30 - 12:50

Oral communication

A novel unsupervised method for reducing the dimensionality of large QSAR datasets

D. Ballabio (University of Milano-Bicocca, Italy)

12:50 - 14:10

Lunch

SESSION 4: Models for human health effects

14:10 - 14:30

Oral communication

Model for Predicting Respiratory Sensitization - On-going Developments

C. 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 phospholipidosis

K. R. Przybylak (Liverpool John Moores University, UK)

14:50 - 15:10

Oral communication

Extrapolation Workflow for Predicting Mutagenicity of Chemicals

P. 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 classes

R. 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 ToxTree

16:15 - 17:00
N. Jeliazkova (Ideaconsult Ltd, Bulgaria)
toxtree.sourceforge.net

Short course on VEGA

17:15 - 18:00
A. Manganaro (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy)
www.vega-qsar.eu

WEDNESDAY JUNE 18th, 2014

SESSION 5: Models for ecotoxicological and environmental effects

9:00 - 9:40

Plenary talk

Structure-activity relationship (SAR) modeling of mosquito larvicides

J. Devillers (CTIS, France)

9:40 - 10:00

Oral communication

Study of Influence of Oganochlorines on GABA-receptors to Daphnia magna

V .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. Lipophilicity

K. Roy (Jadavpur University, India)

10:20 - 10:40

Oral communication

A QSAR Model For Acute Aquatic Toxicity Towards Daphnia magna

M. 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 toxicity

M. Nendza (Analytisches Laboratorium, Germany)

11:30 - 11:50

Oral communication

Unsupervised Classification of Mechanisms of Action for Aquatic Toxicity of Benzenes

T. 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 Assessment

J. Kim (KIST Europe, Germany)

12:10 - 12:30

Oral communication

Classification models for the bio-concentration factor

G. Piir (University of Tartu, Estonia)

12:30 - 14:00

Lunch

SESSION 6: QSAR and REACH

14:00 - 14:40

Plenary talk

Checking the applications of (Q)SAR approaches in the framework of the REACH regulation

E. Mombelli (INERIS, France)

14:40 - 15:00

Oral communication

Development of software for REACH assessment of substances

V. Drgan (National Institute of Chemistry, Slovenia)

15:00 - 15:20

Oral communication

Identification of structural alerts for reproductive and developmental toxicity for prioritization purposes

A. Roncaglioni (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy)

15:20 - 15:40

Oral communication

Representation and Hazard Assessment of UVCB Substances

D. 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 deadline

M. Valentini (ECHA, Finland)

16:40 - 17:00

Oral communication

Prediction of thermal stability of organic compounds for REACH

P. 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

17:40 - 18:30

Poster session and courses

Short course on EPISuite

J. Tunkel (SRC Inc., USA)
www.epa.gov/oppt/exposure/pubs/episuite.htm

THURSDAY JUNE 19th, 2014

SESSION 7: QSAR and Cosmetics (I)

9:00 - 9:40

Plenary talk

Prospects and Limitations of QSARs for Regulatory Use

Q. Chaudhry (The Food & Environment Research Agency, UK)

9:40 - 10:00

Oral communication

Modeling in the Cosmetics Industry

A. Detroyer (L'Oréal Paris, France)

10:00 - 10:20

Oral communication

Different approaches for modeling repeated dose toxicity

F. 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 Ingredients

A.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 cosmetics

A. Paini (EC Joint Research Centre, Italy)

SESSION 8: QSAR and Cosmetics (II)

11:20 - 11:40

Oral communication

In silico Implementation of AOPs: Proof-of-concept Scheme for Skin Sensitization

K. Gerova (University "Prof. D-R Asen Zlatarov", Bulgaria)

11:40 - 12:00

Oral communication

Electrophilic reactivity and skin sensitization potency of SNAr electrophiles

D. W. Roberts (Liverpool John Moores University, UK)

12:00 - 12:20

Oral communication

Predicting skin phototoxicity from electronic transitions

D. Asturiol (EC Joint Research Centre, Italy)

12:20 - 12:40

Oral communication

Acute Oral Toxicity Modeling Accounting for Mechanism and Toxicological Mode of Action

D. Nedelcheva (University "Prof. D-R Asen Zlatarov", Bulgaria)

12:40 - 14:00

Lunch

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 profilers

G. Gini (Politecnico di Milano, Italy)

14:20 - 14:40

Oral communication

Multi-scale modeling: prediction of in vivo hepatotoxicity from in vitro data

S. Teng (INERIS, France)

14:40 - 15:00

Oral communication

The role of Transporters in the prediction of biliary excretion of compounds

T. Ghafourian (Universities of Kent and Greenwich, UK)

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 food

E. Lo Piparo (Nestlé Research Center, Switzerland)

15:20 - 15:40

Oral communication

QSAR screening of food contact material substances: Potential human health effects

M. 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)

17:00 - 17:20

Student award election results

17:20 - 17:30

Presentation of QSAR 2016

17:30 - 18:15

Courses

Short course on VEGA

A. Manganaro (IRCCS - Istituto di Ricerche Farmacologiche "Mario Negri" Milano, Italy)
www.vega-qsar.eu

20:00

Social dinner

FRIDAY JUNE 20th, 2014

SESSION 11: NanoQSAR

9:00 - 9:40

Plenary talk

Nano-QSARs: challenges and opportunities

R. Rallo (Universitat Rovira i Virgili, Catalunya)

9:40 - 10:00

Oral communication

Descriptors for NanoQSAR

N. 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 Descriptors

T. Chakraborty (Manipal University Jaipur, Rajasthan, India)

10:20 - 10:40

Oral communication

Nanoparticle toxicity vs electronic structure - a quantum chemical building block perspective

G. Schüürmann (Helmholtz-Zentrum für Umweltforschung, Germany)

10:40 - 11:00

Coffee break

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 residue

N. 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 steatosis

E. 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 reactivity

N. G. Nikolov (Technical University of Denmark, Denmark)

12:00 - 12:20

Oral communication

The Art and Science of Predicting Ionization Constants

R. Fraczkiewicz (Simulations Plus, USA)

12:20 - 12:40

Closing remarks

12:40 - 14:00

Lunch

14:00 - 17:00

Half-day course

Course on NanoQSAR

Lang Tran (Institute of Occupational Medicine, Edinburgh, UK)

Organizer