Computational and Structural Biotechnology Journal (Jan 2020)
NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment
- Antreas Afantitis,
- Georgia Melagraki,
- Panagiotis Isigonis,
- Andreas Tsoumanis,
- Dimitra Danai Varsou,
- Eugenia Valsami-Jones,
- Anastasios Papadiamantis,
- Laura-Jayne A. Ellis,
- Haralambos Sarimveis,
- Philip Doganis,
- Pantelis Karatzas,
- Periklis Tsiros,
- Irene Liampa,
- Vladimir Lobaskin,
- Dario Greco,
- Angela Serra,
- Pia Anneli Sofia Kinaret,
- Laura Aliisa Saarimäki,
- Roland Grafström,
- Pekka Kohonen,
- Penny Nymark,
- Egon Willighagen,
- Tomasz Puzyn,
- Anna Rybinska-Fryca,
- Alexander Lyubartsev,
- Keld Alstrup Jensen,
- Jan Gerit Brandenburg,
- Stephen Lofts,
- Claus Svendsen,
- Samuel Harrison,
- Dieter Maier,
- Kaido Tamm,
- Jaak Jänes,
- Lauri Sikk,
- Maria Dusinska,
- Eleonora Longhin,
- Elise Rundén-Pran,
- Espen Mariussen,
- Naouale El Yamani,
- Wolfgang Unger,
- Jörg Radnik,
- Alexander Tropsha,
- Yoram Cohen,
- Jerzy Leszczynski,
- Christine Ogilvie Hendren,
- Mark Wiesner,
- David Winkler,
- Noriyuki Suzuki,
- Tae Hyun Yoon,
- Jang-Sik Choi,
- Natasha Sanabria,
- Mary Gulumian,
- Iseult Lynch
Affiliations
- Antreas Afantitis
- Nanoinformatics Department, NovaMechanics Ltd, Nicosia, Cyprus; Correspondence authors.
- Georgia Melagraki
- Nanoinformatics Department, NovaMechanics Ltd, Nicosia, Cyprus
- Panagiotis Isigonis
- Nanoinformatics Department, NovaMechanics Ltd, Nicosia, Cyprus
- Andreas Tsoumanis
- Nanoinformatics Department, NovaMechanics Ltd, Nicosia, Cyprus
- Dimitra Danai Varsou
- Nanoinformatics Department, NovaMechanics Ltd, Nicosia, Cyprus
- Eugenia Valsami-Jones
- School of Geography, Earth and Environmental Sciences, University of Birmingham, B15 2TT Birmingham, UK
- Anastasios Papadiamantis
- School of Geography, Earth and Environmental Sciences, University of Birmingham, B15 2TT Birmingham, UK
- Laura-Jayne A. Ellis
- School of Geography, Earth and Environmental Sciences, University of Birmingham, B15 2TT Birmingham, UK
- Haralambos Sarimveis
- School of Chemical Engineering, National Technical University of Athens, 157 80 Athens, Greece
- Philip Doganis
- School of Chemical Engineering, National Technical University of Athens, 157 80 Athens, Greece
- Pantelis Karatzas
- School of Chemical Engineering, National Technical University of Athens, 157 80 Athens, Greece
- Periklis Tsiros
- School of Chemical Engineering, National Technical University of Athens, 157 80 Athens, Greece
- Irene Liampa
- School of Chemical Engineering, National Technical University of Athens, 157 80 Athens, Greece
- Vladimir Lobaskin
- School of Physics, University College Dublin, Belfield, Dublin 4, Ireland
- Dario Greco
- Faculty of Medicine and Health Technology, University of Tampere, FI-33014, Finland
- Angela Serra
- Faculty of Medicine and Health Technology, University of Tampere, FI-33014, Finland
- Pia Anneli Sofia Kinaret
- Faculty of Medicine and Health Technology, University of Tampere, FI-33014, Finland
- Laura Aliisa Saarimäki
- Faculty of Medicine and Health Technology, University of Tampere, FI-33014, Finland
- Roland Grafström
- Misvik Biology OY, Itäinen Pitkäkatu 4, 20520 Turku, Finland; Karolinska Institute, Institute of Environmental Medicine, Nobels väg 13, 17177 Stockholm, Sweden
- Pekka Kohonen
- Misvik Biology OY, Itäinen Pitkäkatu 4, 20520 Turku, Finland; Karolinska Institute, Institute of Environmental Medicine, Nobels väg 13, 17177 Stockholm, Sweden
- Penny Nymark
- Misvik Biology OY, Itäinen Pitkäkatu 4, 20520 Turku, Finland; Karolinska Institute, Institute of Environmental Medicine, Nobels väg 13, 17177 Stockholm, Sweden
- Egon Willighagen
- Department of Bioinformatics – BiGCaT, School of Nutrition and Translational Research in Metabolism, Maastricht University, Universiteitssingel 50, 6229 ER Maastricht, the Netherlands
- Tomasz Puzyn
- QSAR Lab Ltd., Aleja Grunwaldzka 190/102, 80-266 Gdansk, Poland; University of Gdansk, Faculty of Chemistry, Wita Stwosza 63, 80-308 Gdansk, Poland
- Anna Rybinska-Fryca
- QSAR Lab Ltd., Aleja Grunwaldzka 190/102, 80-266 Gdansk, Poland
- Alexander Lyubartsev
- Institutionen för material- och miljökemi, Stockholms Universitet, 106 91 Stockholm, Sweden
- Keld Alstrup Jensen
- The National Research Center for the Work Environment, Lersø Parkallé 105, 2100 Copenhagen, Denmark
- Jan Gerit Brandenburg
- Interdisciplinary Center for Scientific Computing, Heidelberg University, Germany; Chief Digital Organization, Merck KGaA, Frankfurter Str. 250, 64293 Darmstadt, Germany
- Stephen Lofts
- UK Centre for Ecology and Hydrology, Library Ave, Bailrigg, Lancaster LA1 4AP, UK
- Claus Svendsen
- UK Centre for Ecology and Hydrology, MacLean Bldg, Benson Ln, Crowmarsh Gifford, Wallingford OX10 8BB, UK
- Samuel Harrison
- UK Centre for Ecology and Hydrology, Library Ave, Bailrigg, Lancaster LA1 4AP, UK
- Dieter Maier
- Biomax Informatics AG, Robert-Koch-Str. 2, 82152 Planegg, Germany
- Kaido Tamm
- Department of Chemistry, University of Tartu, Ülikooli 18, 50090 Tartu, Estonia
- Jaak Jänes
- Department of Chemistry, University of Tartu, Ülikooli 18, 50090 Tartu, Estonia
- Lauri Sikk
- Department of Chemistry, University of Tartu, Ülikooli 18, 50090 Tartu, Estonia
- Maria Dusinska
- NILU-Norwegian Institute for Air Research, Instituttveien 18, 2002 Kjeller, Norway
- Eleonora Longhin
- NILU-Norwegian Institute for Air Research, Instituttveien 18, 2002 Kjeller, Norway
- Elise Rundén-Pran
- NILU-Norwegian Institute for Air Research, Instituttveien 18, 2002 Kjeller, Norway
- Espen Mariussen
- NILU-Norwegian Institute for Air Research, Instituttveien 18, 2002 Kjeller, Norway
- Naouale El Yamani
- NILU-Norwegian Institute for Air Research, Instituttveien 18, 2002 Kjeller, Norway
- Wolfgang Unger
- Federal Institute for Material Testing and Research (BAM), Unter den Eichen 44-46, 12203 Berlin, Germany
- Jörg Radnik
- Federal Institute for Material Testing and Research (BAM), Unter den Eichen 44-46, 12203 Berlin, Germany
- Alexander Tropsha
- Eschelman School of Pharmacy, University of North Carolina at Chapel Hill, 100K Beard Hall, CB# 7568, Chapel Hill, NC 27955-7568, USA
- Yoram Cohen
- Samueli School Of Engineering, University of California, Los Angeles, 5531 Boelter Hall, Los Angeles, CA 90095, USA
- Jerzy Leszczynski
- Interdisciplinary Nanotoxicity Center, Jackson State University, 1400 J. R. Lynch Street, Jackson, MS 39217, USA
- Christine Ogilvie Hendren
- Center for Environmental Implications of Nanotechnologies, Duke University, 121 Hudson Hall, Durham, NC 27708-0287, USA
- Mark Wiesner
- Center for Environmental Implications of Nanotechnologies, Duke University, 121 Hudson Hall, Durham, NC 27708-0287, USA
- David Winkler
- La Trobe Institute of Molecular Sciences, La Trobe University, Plenty Rd & Kingsbury Dr, Bundoora, VIC 3086, Australia; Monash Institute of Pharmaceutical Sciences, Monash University, Parkville 3052, Australia; CSIRO Data61, Clayton 3168, Australia; School of Pharmacy, University of Nottingham, Nottingham, UK
- Noriyuki Suzuki
- National Institute for Environmental Studies, 16-2 Onogawa, Tsukuba, Ibaraki 305-0053, Japan
- Tae Hyun Yoon
- Department of Chemistry, College of Natural Sciences, Hanyang University, Seoul 04763, Republic of Korea; Institute of Next Generation Material Design, Hanyang University, Seoul 04763, Republic of Korea
- Jang-Sik Choi
- Institute of Next Generation Material Design, Hanyang University, Seoul 04763, Republic of Korea
- Natasha Sanabria
- National Health Laboratory Services, 1 Modderfontein Rd, Sandringham, Johannesburg 2192, South Africa
- Mary Gulumian
- National Health Laboratory Services, 1 Modderfontein Rd, Sandringham, Johannesburg 2192, South Africa; Haematology and Molecular Medicine, University of the Witwatersrand, Johannesburg, South Africa
- Iseult Lynch
- School of Geography, Earth and Environmental Sciences, University of Birmingham, B15 2TT Birmingham, UK; Correspondence authors.
- Journal volume & issue
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Vol. 18
pp. 583 – 602
Abstract
Nanotechnology has enabled the discovery of a multitude of novel materials exhibiting unique physicochemical (PChem) properties compared to their bulk analogues. These properties have led to a rapidly increasing range of commercial applications; this, however, may come at a cost, if an association to long-term health and environmental risks is discovered or even just perceived. Many nanomaterials (NMs) have not yet had their potential adverse biological effects fully assessed, due to costs and time constraints associated with the experimental assessment, frequently involving animals. Here, the available NM libraries are analyzed for their suitability for integration with novel nanoinformatics approaches and for the development of NM specific Integrated Approaches to Testing and Assessment (IATA) for human and environmental risk assessment, all within the NanoSolveIT cloud-platform. These established and well-characterized NM libraries (e.g. NanoMILE, NanoSolutions, NANoREG, NanoFASE, caLIBRAte, NanoTEST and the Nanomaterial Registry (>2000 NMs)) contain physicochemical characterization data as well as data for several relevant biological endpoints, assessed in part using harmonized Organisation for Economic Co-operation and Development (OECD) methods and test guidelines. Integration of such extensive NM information sources with the latest nanoinformatics methods will allow NanoSolveIT to model the relationships between NM structure (morphology), properties and their adverse effects and to predict the effects of other NMs for which less data is available. The project specifically addresses the needs of regulatory agencies and industry to effectively and rapidly evaluate the exposure, NM hazard and risk from nanomaterials and nano-enabled products, enabling implementation of computational ‘safe-by-design’ approaches to facilitate NM commercialization.
