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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)


Zhang, Qingzhu

(Environment Research Institute, Shandong University, China)

Speech Topic:

Heterogeneous Reaction Mechanism of Gaseous Oxynitrids with Solid NaCl: a Theoretical Calculation


Reactions of sea salt particles composed mainly of NaCl are potential source of active Cl radicals in the polluted coastal atmosphere. Thestudy aimed at the heterogeneous reactions of gaseous oxynitridswith solid NaCl. The mechanism was theoretically investigated by using density functional theory (DFT). The research illustrated that oxynitrids can undergo adsorption, polymerization and hydrolysis reactions on NaCl surfaces. Furthermore, oxynitrids can react with Cl ions to liberate gaseous Cl-containing compounds, which can subsequently react with OH or be photolyzed to produce Cl radicals. Cl radicals can affect tropospheric chemistry with regard to nitrogen and O3 cycles, sulfur chemistry and particle formation of certain regions, especially the polluted coastal regions. Studies show that water plays a decisive role, inducing the surface reconstruction which is essential for the heterogeneous reaction.Analysis reveals that the coordination number of the Cl-outis reducedafter the surface reconstruction, which improves the ability of the Cl-out to grab the proton from oxynitrids.

Qingzhu Zhang obtained her bachelor, master and doctor degree in department of chemistry of Shandong Universtiy, specialized in theoretical chemistry. She has been working at Environment Research Institute of Shandong University as professor since 2004, after her spent one year as postdoctor at City University of Hong Kong. She is currently Dean of Environment Research Institute of Shandong University. She has been awarded the title of Taishan scholar expert of Shandong province, the national outstanding scientific and technical workers, the national excellent environmental science and technology workers, education ministry's new century excellent talents, the ten major scientific and technological innovation figures of Shandong University.
Her research over the years has focused on the formation and degradation mechanisms of environmental organic pollutants by using quantum chemistry and molecular simulation, including the homogeneous and heterogeneous phase oxidation mechanism of typical organic pollutants in the air, the formation mechanism of dioxins in waste incineration, and the degradation mechanism of typical organic pollutants under the catalysis of biological enzymes. She calculated the kinetic properties of elementary reactions in the formation and degradation of typical organic pollutants by using the variational transition state theory or RRKM theory, which would be useful for the environmental kinetic models and fill the kinetic gap in the experiments. Furthermore she developed a prediction model for the formation, degradation and carcinogenicity of typical organic pollutants (QSAR and SAR), which has been compiled into interfaced programm for further popularization and application.
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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)

ProfessorPuzyn is the author of over 70 scientific articles in leading journals (eg. Nature Nanotechnology). His work has been cited more than 1,000 times and the Hirsch index is 21. Professor Puzyn is an active member of the internationalemvironment involved in the issues of chemical safety and nanotechnology: as the leader of two international projects thanks to the EU 7th Framework Programme (NanoBRIDGES and NanoPUZZLES), initiatives under the European Nanosafety Cluster and as a member of the Steering Committee of the MODENA Action, implemented within the framework of COST - European Cooperation in Science and Technology.
He is also the winner of many prestigious national and international awards, i.e.: individual scholarship of the Japanese Association for the Promotion of Science, grants of the Foundation for Polish Science (programmes: START, HOMING and FOCUS), a scholarship of the Ministry of Science and Higher Education holder and the winner of the Polish Prime Minister Prize for the best habilitation thesis in 2012.