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Schüürmann, Gerrit

(Department of Ecological Chemistry, Head Helmholtz Centre for Environmental Research - UFZ Permoserstr. 15 04318 Leipzig Germany)

Speech Topic:

Predictive assessment of the human and environmental toxicity of chemical substances


Through the European Directive REACH implemented in 2007, alternative me­thods have gained increased importance as non-animal tools for the toxicological assess­ment of che­mi­cal compounds. In this context, the 3R principle of reducing, refining and re­plac­­ing ani­mal test­ing has resulted in a paradigm shift: While the original idea was to replace a given ani­mal test by a single in vitro alternative (1:1 replacement), the in­te­grated testing stra­­tegy (ITS) aims at exploiting the combined information ge­ne­rated from several (n) non-ani­mal methods in order to – partly or fully – replace the respective ani­mal expe­ri­ment (1:n re­placement).1 Here, the exposome provides a platform for unravelling the interplay of systems biology and systems chemistry toward a molecular-level understanding of chemical toxicity.2 To illu­strate ways of practical ap­pli­ca­tion, models for predicting human and en­viron­mental toxi­ci­ty are taken as example, fo­­cus­sing on chemoavailability,3 non-HSAB electrophilic attack at endo­ge­nous nucleophiles (that is against Pearson's concept of hard and soft acids and bases),4 read-across,5 structural alerts,6 che­mo­assays to sense elec­trophilic reac­ti­vi­ty and to­xicity,3,4 and com­pu­ta­tio­nal chemistry for predicting me­ta­bolic toxi­fi­ca­tion and de­to­xi­fication through P450 and B12 catalysis.7-10 In this context, recent findings about simulating pro-electrophile acti­vation through heterogeneous catalysis or a bioassay approach as well as the metabolic ca­pa­city of the nematode C. elegans for identifying the toxico­lo­gi­cal potency of pro-elec­tro­philes are presented. The discussion includes in­dustrial che­mi­cals and pharma­ceuti­cals.

Current Position:
Since 1992 Head of the Department of Ecological Chemistry (formerly: Division Head Chemical Ecotoxicology), Helmholtz Centre for Environmental Research – UFZ, Leipzig.
2006-2017 Speaker of the UFZ Division of Environmental Health, Leipzig, Germany
Since 2006 Professor of Theoretical & Ecological Chemistry, TU Bergakademie Freiberg.
Professional Activities:
1994-2011 Editor of the SETAC journal Environmental Toxicology and Chemistry
Since 1996 Editor of Fresenius Environmental Bulletin
Since 1996 Lecturer of the postgraduate study course “Toxicology and Environmental Protection” of the University of Leipzig, Germany
1996-2006 Member International Steering Committee QSAR + QSAR Award Committee
1999-2005 Editorial Board Member of QSAR and Combinatorial Science
1999-2006 Board Member of the GDCh (German Chemical Society) Division of Environmental Chemistry and Ecotoxicology, Frankfurt, Germany
1999-2009 Editorial Board Member of the German journal UWSF – Z. Umweltchem. Ökotox.
Since 2000 Chair of the Jury of the Federal Environmental Science Competition (BUW = BundesUmweltWettbewerb) for young people from 17 to 20 years in Germany
2003-2009 Member of the Expert Group for the authorization of pesticides on behalf of the German Federal Agency for Consumer Protection and Food Safety (BVL)
2004-2006 Chair of board, GDCh Division of Environmental Chemistry and Ecotoxicology
2005-2011 Co-leader of the postgraduate course “Ecological Chemistry” as part of the postgraduate study course “Ecotoxicology” of the GDCh and SETAC-GLB
2007-2011 Coordinator of the Integrated EU Project OSIRIS (30 international partners)
Since 2008 Chair of the Expert Panel “Chemical Safety” of the GDCh (German Chemical Society) and the GT (German Society of Toxicology)
2014-2017 Member of the BfR Expert Panel for plant protection products and their residues (BfR = Federal Institute for Risk Assessment, Berlin, Germany)
Publications: Author or co-author of ca. 295 publications in the areas environmental chemistry and toxicology, chemical safety assessment and molecular properties.
Research-ID E-7962-2017, ORCID-ID 0000-0002-3789-1703

Chao, Ito

(Institute of Chemistry, Academia Sinica, Taiwan)

Speech Topic:

Chemistry and our common future


Chemistry has been providing mankind the power to transform natural resources into things fulfilling human needs. Mother Nature also employs chemistry to keep the materials flow moving, fulfilling the needs of all species in the ecosystem by utilizing the consumption wastes of one species as resources of another species. Since industrial revolution, mankind has had a jumpstart period of harnessing chemical technologies for exploiting natural resources on an unprecedented scale. The consequences of massive exploitation are seriously disturbed ecosystem and an unsustainable future. In the 21st century, turning the post-consumption wastes into sustainable resources is a grand challenge and it bring tremendous opportunities. Importantly, green chemistry has to be adopted so that new technologies can become as innocuous as possible. In this talk, examples will be given to demonstrate the current status of natural resources, development of green chemistry, and game-changing collaborations among stakeholders.

Research Fellow (2004-); Associate Research Fellow, (1998-2004); Assistant Research Fellow(1993-1998); Postdoctoral Scholar, University of California at Los Angeles, USA (1992-93); Ph.D., University of California at Los Angeles, USA (1992); B.S., National Taiwan University, Taiwan (1985)
Secretary General, Chemical Society Located in Taipei (2015-)
Deputy Director, Inst. of Chemistry, Academia Sinica(2009-2012)
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Benfenati, Emilio

(Department of Environment and Health Sciences, Istituto di Ricerche Farmacologiche Mario Negri, Italy)

Speech Topic:

VEGAHUB: introducing a new platform for read across, QSAR and prioritization


In silico models are more and more used to assess chemicals. Their use is nowadays included within a framework composed of multiple tools. This requires a system, which may become quite sophisticated. Experts are quite often employing more than one QSAR model, whose results have to be integrated. Read across is also done by means of computer programs, and the results from read across should be ideally combined with those from QSAR models. At an even higher level of integration, results relative to multiple endpoints may be integrated within a screening perspective, for prioritization purposes.

To assist the user in the integration of a number of tools, we developed a new platform, called VEGAHUB ( For the QSAR approach, VEGAHUB offers tens of models for toxicological, ecotoxicological, environmental and physico-chemical properties. These models are those implemented within the VEGA system for QSAR. The applicability domain index (ADI) provides a quantitative measurement of prediction reliability from each single VEGA model, for a given chemical. Therefore the ADI is also used to integrate results from different models, providing weights associated to each prediction. Within VEGAHUB ToxRead is the software for read across. The results from ToxRead and the QSAR models are integrated within the ToxWeight software. The results from different properties, like aquatic toxicity, persistence, bioconcentration, etc. are integrated within the PROMETHEUS software for prioritization purposes and take also into account the experimental values of the properties, when available. PROMETHEUS will be further developed within the JANUS software, adding human toxicity endpoints, endocrine disruptors and the information on metabolism when useful to improve the reliability of the predictions. The different components within VEGAHUB will be illustrated.

We acknowledge the EC projects EU-ToxRisk (Contract 681002) and LIFE COMBASE (LIFE15 ENV/ES/000416) and the JANUS project (FKZ 3716 654140 (2016)), of the German UBA.

Dr. Emilio Benfenati is head of the Laboratory of Environmental Chemistry and Toxicology at the Mario Negri Institute, Milan, Italy,since 1997. Previously he has been researcher at Stanford University, California, USA (in that period he also had a collaborative research at the Berkeley University, California, USA).He coordinates/coordinated 16 European projects (including CAESAR, CALEIDOS, ANTARES, PROSIL, ToxBank, IMAGETOX) and participates/participated to 27 others. Many of them are on toxicity and environmental modelling. His research activities include: toxicity and environmental modelling, molecular descriptors, QSARs, toxicity prediction, environmental management, characterisation and assessment of contaminants, risk assessment; development of QSAR models; analysis of environmental and food samples for pollutants such as dioxins, PCB, PAH, pesticides, endocrine disruptors, industrial pollutants; environmental assessment. He is author or co-author of 350 papers in international journals and edited a few books.

Puzyn, Tomasz

(Faculty of Chemistry, University of Gdansk, Poland)

Speech Topic:

Computational methods for supporting risk assessment of ionic liquids


Ionic liquids (ILs) form a fascinating group of new chemicals having properties that bring them at the forefront of science and technology development. They are widely used in separation processes, in catalysis, in electrochemistry, photovoltaics, and new materials science.

Design of sustainable ‘green’ products is nowadays one of the most important challenges for chemical industry. New chemical materials should be not only useful and inexpensive, but also safe for human health and the environment. Ionic Liquids have been considered as ‘green chemicals’ for last few years. However, recent studies confirm negative impact of ILs on living organisms, when the organisms are exposed at those novel materials. Moreover, regarding that the increasing production and use of ILs increase probability of their emission to the environment, it is important to estimate the ability of these compounds to spread in the environment.

Time and cost of environmental and human health risk assessment of new chemicals can be significantly reduced by using a variety of computational methods. Moreover, much more substances can be studied at the same time.

This presentation is aimed at reviewing the existing computational methods and models to be applied for supporting risk assessment of ionic liquids. Moreover, the most important challenges and the perspective of further developments in this area will be discussed.

Tomasz Puzyn, PhD, DSc works as Associate Professor at the University of Gdansk, Poland. He leads the Laboratory of Environmental Chemometrics at Faculty of Chemistry. Current projects of the group are focused on the development of computational methods for designing new products (nanomaterials, ionic liquids) that are safe for human health and the environment. Computational methods might be interesting for the industry not only because they are faster and less inexpensive than the extensive experimental studies, but their use also leads to the reduction of animal testing (ethical and company image).
Prof. Puzyn is the author of more than 100 research publications, including those in leading journals (e.g., Nature Nanotechnology, Green Chemistry) and editor of 4 books. His research works have been cited about 1500 times and his Hirsch index is 25. Recently, Prof. Puzyn is an active member of the international nanosafety community: leader of two EU FP7 projects (NanoBRIDGES and NanoPUZZLES), participant in two H2020 projects (NanoReg2 and PATROLS) conducted within the European NanoSafety Cluster and a member of the MODENA Action Steering Committee in frame of COST - European Cooperation in Science and Technology. He is also a recipient of prestigious national and international awards, including the individual fellowship of Japan Society for the Promotion of Science, fellowships granted by the Foundation for Polish Science (START, HOMING and FOCUS programs), individual fellowship of the Polish Minister of Science and Higher Education and the award of Polish Prime Minister for the best habilitation thesis defended in 2012.
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Wu, Kuen-Yuh

(Legislator, Legislation Yuan, Taiwan & Institute of Occupational Medicine and Industrial Hygiene and Food Safety and Health, College of Public Health, National Taiwan University, Taiwan)

Speech Topic:

Progresses from health risk assessment to computational toxicology with revolutionary science advances


Developed as a reference for the scientifically-sound decision-making process in management of chemicals, pollutants or contaminants in environments, and residues in foods, risk assessment may be defined as a discipline to integrate the currently best available scientific information to predict the degree of adverse health effects to the potential exposed population. It consists of hazard identification, dose-response assessment, exposure assessment, and risk characterization. Frequently, well-conducted sub-chronic and/or chronic animal studies are required to identify the potential adverse effects based on their mode of actions and used for dose-response assessment. These animal studies are only available for very limited numbers of commercial chemicals, and each animal study requires large quantity of animals, for example, 800-1000 rats and mice were used in a standard two-year cancer bioassay. Alternative studies have been proposed to replace animal assays to reduce the numbers of animals used, and management of the large amounts of compounds with no animal data available has been of great concerns. Therefore, the Bayesian statistics-based pharmacokinetics and pharmacodynamics have been developed for health risk assessment with limited data available. Mathematical and/or statistical models have been developed to integrates a variety of data, including genomics, proteiomics, metabolomics, and/or exposomics to better understand and predict adverse health effects caused by chemicals if animal data not available. Although confronting with numerous uncertainties, computer-based prediction of chemical safety is undergoing rapid advancements with the revolutionary progresses of sciences. Aids of computational toxicology to the decision-making process to management of chemicals are full of expectations.

Legislator, Legislation Yuan, Taiwan
Professor, Department of Public Health & Institute of Occupational Medicine and Industrial Hygiene and Institute of Food Safety and Health, College of Public Health,
National Taiwan University
B.S., Chemical Engineering, National Tsin-Hua University, 1982
M.S., Biomedical Engineering, National Yang-Ming University, 1989
M.S., Industrial Hygiene and Air Pollution, Department of Environmental Sciences and Engineering, University of North Carolina at Chapel Hill, 1992
Ph.D., Molecular Toxicology, Department of Environmental Sciences and Engineering, University of North Carolina at Chapel Hill, 1997
Associate Professor, Department of Public Health & Institute of Occupational Medicine and Industrial Hygiene, College of Public Health, National Taiwan University (08, 2008-08, 2013).
Associate Principal Investigator, Division of Environmental Health and Occupational Medicine, National Health Research Institutes. 03, 2006-08, 2008
Assistant Principal Investigator, Division of Environmental Health and Occupational Medicine, National Health Research Institutes. 07, 2001-03, 2006
Assistant Professor, Department of Occupational Safety and Health,
China Medical University, Taichung, Taiwan. 08, 1997-07, 2001
Chemical Engineer, United Chemical Laboratory Shin-Chu, Taiwan.
Chemical Engineer, Formosa Plastic Company, Koahsiung, Taiwan.
The 2017 Outstanding Service Award from Society for Risk Analysis, 2017 Annual Meeting of Society for Risk Analysis, Arlington, Virginia, 12/10-13, 2017.
Thomson Scientific Citation Laureate, 2006
The best paper award in student risk assessment specialty, Society of Toxicology Annual Meeting, 1997.
President of the Taiwan Chapter of Society for Risk Analysis. 01/2015-05, 2017.
Organizer, Chair, and speaker of the Food Safety Assessment breakout session, World Congress on Risk (IV), Singapore, July 19-23, 2015.
The Chair of the Organizing Committee for the 1st SRA-Asia meeting, Taipei, Taiwan, Aug 21-22, 2014.
Member of Organizing committee, the 3rd Asia Pacific International Conference on Food Safety. Taipei, Taiwan, Oct 29-31, 2013.
The Organizer and chair of risk assessment session, the 3rd Asia Pacific International Conference on Food Safety. . Taipei, Taiwan, Oct 29-31, 2013.
Co-organizer of the International Exposure Factor Symposium for International Society for Exposure Sciences Oct 28-Nov 01, 2012, Seattle, Washington. (with Dr. Haluka Ozkaynak of US EPA)
Organizer of the symposium on food safety for World Congress on Risk III, Jul. 18-20, 2012, Sydney, Australia.
Organizing Committee for World Congress on Risk III, Jul. 18-20, 2012, Sydney, Australia.
Peer-reviewed journal papers > 100
Conference papers > 100