Liu, Xiandong
(School of Earth Sciences and Engineering, Nanjing University, China)
Speech Topic:
A mechanistic understanding of heavy metals complexation on clay edge surfaces

Dr. Xiandong Liu is a professor at School of Earth Sciences and Engineering, Nanjing University. He received his Ph.D. Degree in 2009 in Mineral sciences at NJU. He has held Associate Editor for Clays and Clay Minerals and Editorial board member of Minerals. He is a recipient of National Excellent Doctoral Dissertation Award, CECAM Scholarship, Royal Society Newton International Fellowship, HouDefeng Medal and NSFC for Excellent Youth Scholars. He holds visiting Professorships at University of Amsterdam and University of Cambridge. Dr. Liu’s direction is computational geochemistry and mineral sciences. His recent research is focused on clays/oxides-water interfaces, including acid chemistry and complexation of heavy metal and organic matters.
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Roy, Kunal
(International Journal of Quantitative Structure-Property Relationships, Editor-in-Chief, Department of Pharmaceutical Technology, Jadavpur University, India)
Speech Topic:
Virtual screening of InterBioScreen natural database in search of multi-target leads against Alzheimer’s disease

Dr. Kunal Roy ( is a Professor in the Department of Pharmaceutical Technology, Jadavpur University, Kolkata, India. He has been a recipient of Commonwealth Academic Staff Fellowship (University of Manchester, 2007) and Marie Curie International Fellowship (University of Manchester, 2013). The field of his research interest is QSAR and Molecular Modeling with application in Drug Design and Ectoxicological Modeling. Dr. Roy has published more than 250 research papers in refereed journals. He has also coauthored QSAR related books entitled “Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk Assessment” (Elsevier, 2015) and “A Primer on QSAR/QSPR Modeling: Fundamental Concepts” (Springer, 2015). Dr. Roy has edited “Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment” (IGI Global, 2015), “Advances in QSAR modeling: Applications in Pharmaceutical, Chemical, Food, Agricultural and Environmental Sciences” (Springer, 2017) and “Computational Modeling of Drugs Against Alzheimer's Disease” (Springer, 2018). His current h-index is 35 (SCOPUS). Prof. Roy is the editor-in-Chief of International Journal of Quantitative Structure-Property Relationships (IJQSPR )[IGI Global] and an Associate Editor of Molecular Diversity [Springer]. He is also a member of the Editorial Advisory Boards of (1) European Journal of Medicinal Chemistry [Elsevier], (2) Journal of Molecular Graphics and Modelling [Elsevier] (3) Chemical Biology and Drug Design [Wiley], (4) Expert Opinion on Drug Discovery [Informa], (5) Letters in Drug Design and Discovery [Bentham], (6) Current Computer-Aided Drug Design [Bentham]. Prof. Roy is also a recipient of several awards including Bioorganic and Medicinal Chemistry Most Cited Paper 2003-2006, 2004-2007 and 2006-2009 Awards from Elsevier, The Netherlands, Bioorganic and Medicinal Chemistry Letters Most Cited Paper 2006-2009 Award from Elsevier, The Netherlands.
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He, Wei
(School of Water Resources and Environment, China University of Geoscience, China)
Speech Topic:
BMC-SSD: an ecological risk assessment software based on species sensitivity distribution with Bayesian inference

Dr. Wei He is an associate professor at School of Water Resources and Environment, China University of Geoscience (Beijing). He has received his Ph.D from the College of Urban and Environmental Sciences, Peking University. His research interests focus on the environmental behaviors and ecological impacts of anthropogenic organic contaminants and natural organic matters. In those fields, he has published more than 60 papers in English SCI. His H-index value is 14. He has developed a software, namely BMC-SSD, to optimize the species sensitivity distribution models, to assess the ecological risks of contaminates in the water, and to screen priority controlling chemicals in local water bodies such as Lake Chaohu and rivers in Beijing-Tianjin-Hebei regions.
Mikolajczyk, Alicja
(Laboratory of Environmental Chemometricsand Department of Environmental Technology, University of Gdansk, Wita Stwosza 63, 80-308 Gdansk, Poland)Speech Topic:

Heterogeneous nanomaterials Safer-by-design: towards computational characterization of novel TiO2-based photocatalyst
Alicja Mikolajczyk, PhD, is a Postdoctoral Research Associate at Department of Environmental Technology, University of Gdansk, Poland. She received her Ph.D. Degree in 2017 in Prof. Puzyn’s Research Group in the Laboratory of Environmental Chemometrics at Department of Chemistry. Dr. Mikolajczyk is a recipient of prestigious awards, including the award granted by the Foundation for Polish Science, Excellent Doctoral Dissertation Distinction, the award for best PhD students granted by President of University of Gdansk, Fellowship for best young scientist during the NanoTox2014 and Nanotox2016 Conferences, the award for best presentation during the CMTPI2017 conference and many others. Dr. Mikolajczyk is a leader of project funded by National Center of Science in Poland, participant of 8 national and international projects, including two EU FP7 projects (NanoBRIDGES and NanoPUZZLES). Dr Mikolajczyk is the author of 12 research articles published in top journals (e.g., Chemistry of Materials, Applied Catalysis B: Environmental and Nanoscale) related to nanosafety and nanomaterials characterizations. Her current projects are focused on the development of computational methods for designing new efficient and environmentally friendly heterogeneous nanomaterials, which are based on safe-by-design principles. In her research, theoretical methods combined with experiments are great combination for development of new, faster and less expensive methods that can support the prediction of both specific functionalities and hazard at early stages of nanomaterials designing.
Gini, Giuseppina
(the Politecnico di Milano)
Speech Topic:
Analysing Differences of Similar Molecules for Tuning QSAR and Read-across Results

Giuseppina GINI, after a Master degree in Physics from the University of Milano (Italy), specialized in Computer Science at Politecnico di Milano (Italy). She had various appointments as Research Assistant at the AI Laboratory, Stanford University (CA, USA), at the NMR Laboratory, Medical School, Stanford University, and in Politecnico di Milano. Since 1987 she is Associate Professor at the Department of Electronics, Information and Bioengineering of Politecnico di Milano.
Her research themes are in the broad area of computational intelligence and chemoinformatics, including symbolic and neural knowledge representation, constraint satisfaction, data mining and hybrid systems. She developed innovative computational systems for classification and prediction(QSAR and SAR) of various properties of chemicals, in particular carcinogenicity and mutagenicity, as well as user interfaces for read across, and integrated models for risk assessment.
Among other professional services, she chaired the AI&Math special session on Knowledge Exploration in Predictive Toxicology (2000), and the AAAI Spring Symposium on Predictive Toxicology (1999). After coordinating a European project in Predictive Toxicology, she was the principal investigator in 25 International and National Research Projects (from NATO, EU, CNR). She was a National Delegate in the EU COST Action 282 on Knowledge Exploration in Science and Technology.
Giuseppina Gini authored more than 300 refereed papers and books.
Concu, Riccardo
(REQUIMTE/Department of Chemistry and Biochemistry, University of Porto, 4169-007 Porto, Portugal)
Speech Topic:
An Unified in silico Model for Probing the (Eco-)Toxicity of Nanoparticles

Dr. Riccardo Concu is a researcher at Faculty of Sciences, University of Porto, Portugal. He received his European Ph.D. at the University of Cagliari, Faculty of Pharmacy, Department of Chemistry. His researches are in the broad area of computational chemistry and cheminformatics. On one hand, he has been developing new QSAR models in order to predict protein function, drug targets and Nanoparticle toxicity. In this sense, he has been involved in various European project aimed at assessing the nanoparticle toxicity. On the other hand, he has been working on the development of molecular dynamics simulation aimed at the study of molecular imprinted polymers and self-assembled monolayers.
Ding, Fei
(Department of Chemistry, China Agricultural University, China)
Speech Topic:
Enantioselective Recognition of Isomeric Phenylpyrazole Insecticides by Human Nicotinic Acetylcholine Receptor: Mechanistic Insights from Static, Dynamic Enantiomeric Behavior and Structural Flexibility

Professor Ding Fei has published more than 40 research papers in international SCI source journals, including two cover papers and more than 20 A1 papers. His papers were quoted more than 700 times by others and many papers go into "ESI highly cited papers" the top 1. Meanwhile, professor Ding Fei is also an editor of international SCI source journals, including Food Research International, Current Medicinal Chemistry, Current Drug Metabolism and Current Topics in Medicinal Chemistry. Besides, he is also a reviewer of more than 40 SCI source journals in Europe and America, such as the American Chemical Society and Royal Society of Chemistry.
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Wedebye, Eva Bay
(Division of Diet, Disease Prevention and Toxicology, DTU Food, Denmark)
Speech Topic:
Free online Danish (Q)SAR predictions database with >600,000 substances

Research Group for Molecular and Reproductive Toxicology
Our group develops, buys and validates (Q)SAR models. Our models cover many ADME and toxicity endpoints for e.g. CMR, acute toxicity, allergy, ED and metabolism CYP P450. We focus on so-called "global" models with sub-models for different chemical classes that have large chemical applicability domains. The models are applied both for single substance evaluations and for large scale screenings e.g. for The Advisory List for Selfclassification published by the Danish EPA. We advise on the use and documentation of (Q)SARs in regulatory contexts. This can e.g. be in connection with the upcoming new chemicals legislation REACH and the work in OECD to increase regulatory use and acceptance of (Q)SARs where we e.g. contribute to the development of the (Q)SAR Application Toolbox.
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Lin, Ming-Cheng
(Department of Medical Laboratory Science and Biotechnology, Central Taiwan University of Science and Technology, Taiwan)
Speech Topic:
Paraquat-Induced Oxidative Injury in Erythrocytes is Associated with Perturbations of Essential Metal Level and Antioxidant Enzyme Activity

My previous research was to explore the toxic effect of the herbicide of paraquat (PQ) on the alterations of lipid peroxidation, essential metal levels, and antioxidant enzyme activities in the following organs including, lung, erythrocytes, liver, and kidney. My mainly current experiment is however focused on investigating the preventive efficacy of the Traditional Chinese Medicine such as epigallocatechin-3-gallate, resveratrol, and green tea extract on the influence of oxidative stress, essential and toxic metal levels, and antioxidant enzyme activities in cerebral ischemic brain cortex.
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Ying, Guang-Guo
(The Environmental Research Institute, South China Normal University, China)
Speech Topic:
Antibiotics emissions in the river basins of whole China, and their linkage to bacterial resistance

Dr GUANG-GUO YING is the Director and Distinguished Professor of environmental chemistry and ecotoxicology in the Environmental Research Institute (ERI) of South China Normal University.He received his BSc from Zhejiang University, MSc from graduate school of the Chinese Academy of Sciences, and PhD (Environmental Chemistry and Toxicology) from the University of Adelaide (Australia). He has worked as a research scientist at the University of Melbourne and CSIRO Land and Water (Australia) for many years. He was recruited by the Chinese Academy of Sciences through “100 Talents” program, and received “Distinguished Scholar” Award from the National Natural Science Foundation of China. He is a professor in State Key Laboratory of Organic Geochemistry, Guangzhou Institute of Geochemistry, Chinese Academy of Sciences. He is also appointed as a principal research scientist in the CAS Centre for Pearl River Delta Environmental Pollution and Control Research.
His research interests focus on environmental contamination assessment and remediation technology, including the fate and effects of contaminants in the environment. He is currently conducting research in emerging science areas such as antibiotics and AMR, endocrine disrupting chemicals and pharmaceuticals and personal care products in the environment, and environmental issues associated with wastewater and biosolid reuse as well as water quality improvement technology. He is interested in the development of chemical and biological tools for the risk assessment of contaminants in soil and water environments. He has led multiple large grants and supervised over 30 PhD students. He is one of the Most Cited Scientists in Environment and Ecology. He has published more than 160 SCI papers with a citation of > 6000 and h-index 43.
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Chang, Yoon-Seok
(School of Environmental Science and Engineering Pohang University of Science and Technology (Postech), S. Korea)
Speech Topic:
Uptake, distribution and transformation of iron nanoparticles in plants

H factor=37, Publication>200, Citation>4,900
Professional Career
1997-present Assistant/Associate/Full Professor, Postech
2017-present Fellow, the Royal Society of Chemistry
2015-present Member, the Korean Academy of Science and Technology
2014-present Member, the Korean Academy of Environmental Sciences
2004-2005 Visiting Professor, US EPA
1995-1997 Assistant Professor, Dept. of Chemistry, Hanyang University
1993-1995 Group Leader, Korea Basic Science Institute
1992-1992 Research Assoc., Dept. of Chemistry, MIT, USA
1990-1992 Postdoc, Dept. of Biochemistry, Michigan State Univ., USA
1983-1984 Process Engineer, Hanyang Chemical Co., Korea
Research Interest
- Trace-analysis of environmental pollutants using high resolution mass spectrometry
- Environmental Fates and human health effects of toxic substances
- Persistent Organic Pollutants; Dioxins, PCBs, PBDEs, etc
- Microbial degradation of organic pollutants
- Removal of heavy metals in wastes, water, and soil
- Zero valentiron based nanotechnologies for groundwater remediation
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Chakraborty, Tanmoy
(Department of Chemistry, Manipal University Jaipur, India)
Speech Topic:
A Study of Toxicity of Bio-Molecules Invoking Conceptual Density Functional Theory

Dr. Tanmoy Chakraborty is presently working as Associate Professor in the Department of Chemistry , Manipal University Jaipur, India. He has been working in the challenging field of computational and theoretical chemistry since last eleven years. Dr Chakraborty has made significant contribution in application study of Density Functional Theory in QSAR / QSPR domain. His current research areas include material science, study of periodic descriptor, study of DFT based descriptor for toxicity prediction etc. He has published a number of research papers in the peer-reviewed international journals with high impact factors. Dr. Chakraborty is serving as international editorial board member of the International Journal of Chemoinformatics and Chemical Engineering, USA. He is also reviewer of several reputed research journals. As editor, he has published several research books with renowned international publication house. Dr. Tanmoy Chakraborty is the recipient of prestigious Paromeswar Mallik Smawarak Padak , from Hooghly Mohsin College, University of Burdwan, in 2002.
Bureau, Ronan
(University of Caen Normandie, France)
Speech Topic:
Emerging Patterns and toxicology

After a PhD and a post-doc in chemistry (University of Rennes (France) and University of Nagoya (Japan)), Pr Bureau have developed researches related to chemoinformatic and drug design at the University of Caen, CERMN, since 1992. The research topics of Pr Bureau are related to the definitions of chemical fragments / patterns associated to particular pharmacological and toxicological profiles (data mining, 2D-3D QSAR, pharmacophores, drug design). The focus were carried out in neurosciences and cancerology. Pr Bureau was during five years the President of the French Society of Chemoinformatics (2011-2016). He is the authors and co-authors of 82 publications.
Tung, Chun-Wei
(School of Pharmacy and Ph.D. Program in Toxicology, Kaohsiung Medical University, Taiwan)
Speech Topic:
Leveraging Alternative Assays for Predicting Skin Sensitizers

Chun-Wei Tung is an associate professor in School of Pharmacy and Ph.D. Program in Toxicology, Kaohsiung Medical University, Taiwan. He is also an adjunct assistant research fellow in National Environmental Health Research Center, NHRI, Taiwan. His research interests include the development of novel databases and machine learning methods for solving predictive toxicology problems. He has served as a member of editorial board for Dataset Papers in Science and IAPR TC-20 (Technical Committee on Pattern Recognition in Bioinformatics).
Chao, Ming-Wei
(Department of Bioscience Technology, Chung Yuan Christian University, Taiwan)
Speech Topic:
TOXIOMICS Model Application for Chronic Exposure to NOAEL Dosage of DEHP and Its Metabolite, MEHP Promote Ovary Carcinogenicity and Reproductive Toxicity with Up-regulation of ARNT Mechanism

I joined CYCU in 2012. Before that time, I worked with Dr. Gerald Wogan on a human bladder carcinogen at MIT. Through that work, we devised a way to study how DNA lesions caused by oxidative stress and inflammation produce mutations. This led me to develop my lab, where I build a solid record of output in research and generates my ultimate research goals which are toward to improve human health and eliminate the illness occurred especial in aged population.My research field aims at the potential toxins that influence the genetic changes or damages that convert normal cells into abnormal cells, which then outgrow into pathogenesis. The diagnosis platform I setup: in vitro or in vivo TOXIOMICS, is able to address the mechanism by how acute and chronic exposure to toxins cause for abnormalities including cardiovascular events, carcinogenesis, and neural injures & repair. Currently, the impact of DEHP and PM2.5 in addition of aging acting as major risk factor is my main research interest.
Nikolov, Nikolai G.
(Technical University of Denmark, National Food Institute, Denmark)
Speech Topic:
A free online DTU QSAR predictor powered by Leadscope

Nikolai does research in Chemo-informatics, Mathematical Chemistry and Artificial Intelligence.
Our group develops, buys and validates (Q)SAR models. Our models cover many ADME and toxicity endpoints for e.g. CMR, acute toxicity, allergy, ED and metabolism CYP P450. We focus on so-called "global" models with sub-models for different chemical classes that have large chemical applicability domains. The models are applied both for single substance evaluations and for large scale screenings e.g. for The Advisory List for Selfclassification published by the Danish EPA. We advise on the use and documentation of (Q)SARs in regulatory contexts. This can e.g. be in connection with the upcoming new chemicals legislation REACH and the work in OECD to increase regulatory use and acceptance of (Q)SARs where we e.g. contribute to the development of the (Q)SAR Application Toolbox.
Wang, Yu-Chun
(Department of Environmental Engineering, Chung Yuan Christian University, Taiwan)
Speech Topic:
Investigation of ambient volatile organic compounds in primary schools: concentrations and health risk assessment

Yu-Chun Wang is a professor at the Department of Environmental Engineering, College of Engineering, Chung Yuan Christian University, Taiwan. She received her Ph.D. from the Institute of Environmental Health, College of Public Health, National Taiwan University, Taiwan. She services as a number for International Society of Environmental Epidemiology (ISEE). Her research interests include environmental health risk assessment andenvironmental epidemiology for ambient environment and drinking water issues, climate change and public health, as well as infectious diseases modelling.
Takahashi, Kaito
(Institute of Atomic and Molecular Sciences, Taiwan)
Speech Topic:
Quantum chemical study on Criegee intermediate decay processes in the atmosphere

Kaito Takahashi is a Japanese theoretical chemist working as an associate research fellow in the Institute of Atomic and Molecular Sciences (IAMS), Academia Sinica Taiwan. In 2005, he obtained his PhD from Keio University under the tutelage of Prof. Satoshi Yabushita. After 4 years of postdoctoral experience, he started his lab as an assistant research fellow at IAMS in 2009. In 2017, he was promoted associate research fellow. His scientific interest for the past few years has been to theoretically understand properties that control reactions and to simulate experimental observables such as vibrational spectra, photodetachment spectra, and reaction rate coefficients. In 2017, he received the Academia Sinica Career Development Award as well as QSCP Promising Scientist Prize of CMOA for his theoretical studies on Criegee intermediates.
Tetko, Igor
(Chemoinformatics, Institute of Structural Biology, Helmholtz Zentrum Muenchen - German Research Center for Environmental Health and BIGCHEM GmbH)
Speech Topic:
Impact of Artificial Intelligence and Big Data on ecotoxicology modeling

Dr. Tetko is Coordinator of Marie Skłodowska-Curie Innovative Training Network European Industrial Doctorate Horizon2020 project “Big Data in Chemistry” and CEO of BIGCHEM GmbH, which offers solutions for Big Data analysis. His research interests covers (Q)SAR, QSPR, application and development of machine learning approaches to predict physico-chemical properties and biological activity of molecules, drug-design and Big Data analysis. He supports Virtual Computational Chemistry Laboratory ( as well in charge of On-line Chemical Database and Modeling Environment platform ( He has contributed more than 200 peer-reviewed papers and book chapters and has H-index of 46.
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Wei, Dong-Qing
(State Key Laboratory of Microbial Metabolism, Shanghai Jiao Tong University, China)
Speech Topic:
Recent Theoretical Studies of CYP 450 Enzymes

Prof. Dong-Qing Wei is a professor of bioinformatics in the Department of Bioinformatics and Biostatistics, College of Life Science and Biotechnology, Shanghai Jiaotong University and editor-in-Chief of Interdisciplinary Sciences- Computational Life Sciences. Prof. Wei’s research is in the general field of bioinformatics with more than 250 journal papers, 9 monographs with 5000 SCI citations and an H factor of 47. Prof. Wei is best known for contributions to the development of molecular simulation tools and statistical models with applications to a wide range of chemical, physical and biological systems, from electrolytes, to polar liquids, to ferroelectric liquid crystals, to combined Quantum Mechanical/Molecular Mechanical (QM/MM) systems, to membrane proteins and protein-ligand and protein-protein complexes applied to computer aided drug design.
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Shi, Wei
(School of the Environment, Nanjing University, China)
Speech Topic:Mechanistic insights into molecular initiating event of the androgen receptor provide guidelines for toxicity screening and chemical synthesis
Dr. Wei Shi is an associate professor in Nanjing University. She has been selected by the Jiangsu Province in China for "outstanding youth science fund" and has published more than 40 papers in English SCI, including the international authoritative academic journals Environmental Science & Technology and Water Research. Her research include fates, toxicity and risk of endocrine disrupting chemicals (EDCs), involving both laboratory experiments and computational methods. Currently, she is working on the activation of hormone receptors by EDCs based on structure function and regulation mechanism. Accordingly, methods for high-throughput virtual screening are developed and applied for identification and reduction of EDCs.
Chen, Pei-Jen
(Department of Agricultural Chemistry, National Taiwan University, Taiwan)
Speech Topic:
Evaluating Ecotoxicological Risk of Illicit Drugs by Exploring Their Toxic Mechanisms in Medaka Fish (Oryzias latipes) Under Environmentally Relevant Exposures

My research goal is to use multi-disciplinary knowledge and integrated methodology to systematically investigate the impact of emerging pollutants on human health and environmental safety. We have successfully established an in vitro and in vivo toxicity-assessment platform that consists of cellular bioassays and biomarker assays with medaka fish (Oryziaslatipes) to evaluate the aquatic toxicity and hazardous impact of nanomaterials (e.g., nanoscale zerovalent iron nZVI and iron oxides nFe3O4) and organic micro-pollutants (e.g., conazole fungicides, illicit drugs and phthalates).
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Hsiao, Chung-Der
(Department of Bioscience Technology, Chung Yuan Christian University, Taiwan)
Speech Topic:
Use zebrafish behavior assay to evaluate chemical acute and chronic toxicity

Dr. Hsiao joined CYCU in 2007. His expertise is to use zebrafish model to model human disease and to monitor chemical acute and chronic toxicity by using some innovative settings. Behavioral toxicity is a new field and we are trying to setup several simple and cost-effective tools as a backup for research community. Currently, Dr. Hsiao has cooperated with several Biotech companies to successful establish novel devices to measure heartbeat rhythm, blood flow, locomotion and behaviors in fish ( By using those novel settings, it is possible to ask how environmental pollutions affect animals at molecular, cellular, physiological and behavioral levels.