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Development and Implementation of a Sustainable Modelling Platform for NanoInformatics.

Deliverables

Overview of available data, modelling methods and modelling tools requirements

This report will provide overview of data of interest to NanoInformaTIX framework, modelling methods and tools envisaged for integration, and their specific requirements (data quality, e.g. input and output formats)

Workflows integrating ontology into data curation , data validation and input/output of modelling tools will be defined

Workflows for ontology supported data curation and validation including data quality and completeness criteria will be described

Human exposure models

This deliverable will present the final human NanoInformaTIX models that describe indoor exposure modeling of ENM

Human PBPK Modeling

This deliverable will report the final development of the human PBPK models developed within NanoInformaTIX

Environmental exposure models

This deliverable will present the final environmental NanoInformaTIX models that describe release and environmental fate modeling of ENM providing the environmental dose

eport on ontology usage and requirements Workflow for ontological development and maintenance

-Existing ontologies will be analysed and list of new ontology entries will be proposed to maintainers of eNanoMapper and EMMO ontology. A workflow enabling continuous update and maintenance of the ontology will be described, in collaboration with existing ontology development communities.

1 NanoInformaTIX database release

This report will describe the technical implementation and content of NanoInformaTIX database release Iterative development and releases at M12 M24 and M36 are planned based on requirement identified by T22 partners feedback and developments in T23T25

Plan for stakeholder events and trainings

We will have two stakeholder events (together with WP7) to gather feedback on the development of the SNF Platform. We will also run annual training schools, if possible together with other EC funded initiatives, to transfer knowledge to the next generation of researchers, and a final event to disseminate the projects’ results to stakeholders

NanoInformaTIX Data Management Plan

This report will provide the first version of DMP describing the NanoInfomaTIX approach to data collection, management and curation.

Communication Basics

Logo, website, brochure, presentation template

Hybrid material models for computing physicochemical descriptors of ENM

This deliverable is an update of the D31 and hence the same format applies In particular the same consistency requirements with regards to EMMC httpsemmcinfo recommendations will be adopted This deliverable will include a set of datasheets about material models which may also include experimental results and hence are defined as hybrid This corresponds to the critical decision main path or alternative which will be taken at M24 by D31 These datasheets will report i the hybrid material modelling workflows and ii the corresponding estimated values about advanced descriptors as specified in WP45 Each estimated descriptor will be reported with the corresponding uncertainty for validation purposes in WP6

Pure material models for computing physicochemical descriptors of ENM

POLITO will prepare a set of datasheets about material models for computing physicochemical descriptors of ENM in a format agreed with the leading partners involved in material modelling in T3a beforehand The datasheets will be in line with the requirements of the MOdelling DAta MODA approach httpswwwceneuNewsWorkshopsPagesWS2017012aspx and with the European Materials Modelling Ontology EMMO for semantic interoperability httpsemmcinfo These datasheets will report i the material modelling workflows and ii the corresponding computed values about the preliminary list of advanced descriptors WP45 agreed in D33 at M12 Each computed descriptor will be reported with the corresponding uncertainty for validation WP6

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Publications

International Network Initiative on Safe and Sustainable Nanotechnologies (INISS-nano)

Author(s): Falk, Andreas
Published in: 12, 2021
Publisher: BioNanoNet
DOI: 10.5281/zenodo.5004929

The effect of Ag, Au, Pt, and Pd on the surface properties, photocatalytic activity and toxicity of multicomponent TiO 2 -based nanomaterials

Author(s): Anna Malankowska, Alicja Mikołajczyk, Joanna Mędrzycka, Izabela Wysocka, Grzegorz Nowaczyk, Marcin Jarek, Tomasz Puzyn, Ewa Mulkiewicz
Published in: Environmental Science: Nano, 2020, ISSN 2051-8153
Publisher: Royal Society of Chemistry
DOI: 10.1039/d0en00580k

A chemoinformatics approach for the characterization of hybrid nanomaterials: safer and efficient design perspective

Author(s): Alicja Mikolajczyk, Natalia Sizochenko, Ewa Mulkiewicz, Anna Malankowska, Bakhtiyor Rasulev, Tomasz Puzyn
Published in: Nanoscale, 11/24, 2019, Page(s) 11808-11818, ISSN 2040-3364
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9nr01162e

Size-Specific, Dynamic, Probabilistic Material Flow Analysis of Titanium Dioxide Releases into the Environment.

Author(s): Yuanfang Zheng; Bernd Nowack
Published in: Environmental Science & Technology, 55, 4, 2021, Page(s) 2392–2402, ISSN 1520-5851
Publisher: American Chemical Society
DOI: 10.1021/acs.est.0c07446

How thermal stability of ionic liquids leads to more efficient TiO2-based nanophotocatalysts: Theoretical and experimental studies

Author(s): Anna Rybińska-Fryca, Alicja Mikolajczyk, Justyna Łuczak, Marta Paszkiewicz-Gawron, Monika Paszkiewicz, Adriana Zaleska-Medynska, Tomasz Puzyn
Published in: Journal of Colloid and Interface Science, 572, 2020, Page(s) 396-407, ISSN 0021-9797
Publisher: Academic Press
DOI: 10.1016/j.jcis.2020.03.079

Machine learning and materials modelling interpretation of in vivo toxicological response to TiO2 nanoparticles library (UV and non-UV exposure)

Author(s): Susana I. L. Gomes; Mónica J. B. Amorim; Suman Pokhrel; Lutz Mädler; Matteo Fasano; Eliodoro Chiavazzo; Pietro Asinari; Jaak Jänes; Kaido Tämm; Jaanus Burk; Janeck J. Scott-Fordsmand
Published in: Nanoscale, 35/2021, 2021, ISSN 2040-3372
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1nr03231c

Nanocharacterization, Materials Modeling, and Research Integrity as Enablers of Sound Risk Assessment: Designing Responsible Nanotechnology

Author(s): Ioannis Xiarchos, Athanasios K. Morozinis, Panagiotis Kavouras, Costas A. Charitidis
Published in: Small, 16/36, 2020, Page(s) 2001590, ISSN 1613-6810
Publisher: Wiley - V C H Verlag GmbbH & Co.
DOI: 10.1002/smll.202001590

Pulmonary toxicity of silver vapours, nanoparticles and fine dusts: A review

Author(s): Niels Hadrup, Anoop K. Sharma, Katrin Loeschner, Nicklas R. Jacobsen
Published in: Regulatory Toxicology and Pharmacology, 115, 2020, Page(s) 104690, ISSN 0273-2300
Publisher: Academic Press
DOI: 10.1016/j.yrtph.2020.104690

Replica Exchange Molecular Dynamics of Diphenylalanine Amyloid Peptides in Electric Fields

Author(s): Brajesh Narayan; Colm Herbert; Brian J. Rodriguez; Bernard R. Brooks; Nicolae-Viorel Buchete
Published in: The Journal of Physical Chemistry. B, 125, 20, 2021, Page(s) 5233–5242, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.1c01939

Developing an epigenetics model species - From blastula to mature adult, life cycle methylation profile of Enchytraeus crypticus (Oligochaete)

Author(s): Rita C. Bicho, Janeck J. Scott-Fordsmand, Mónica J.B. Amorim
Published in: Science of The Total Environment, 732, 2020, Page(s) 139079, ISSN 0048-9697
Publisher: Elsevier BV
DOI: 10.1016/j.scitotenv.2020.139079

Computer Simulations of the Dissociation Mechanism of Gleevec from Abl Kinase with Milestoning

Author(s): Brajesh Narayan; Nicolae-Viorel Buchete; Ron Elber
Published in: Jorunal of Physical Chemistry B, 2021, ISSN 1089-5639
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcb.1c00264

Nano-QSAR modeling for ecosafe design of heterogeneous TiO 2 -based nano-photocatalysts

Author(s): Alicja Mikolajczyk, Agnieszka Gajewicz, Ewa Mulkiewicz, Bakhtiyor Rasulev, Martyna Marchelek, Magdalena Diak, Seishiro Hirano, Adriana Zaleska-Medynska, Tomasz Puzyn
Published in: Environmental Science: Nano, 5/5, 2018, Page(s) 1150-1160, ISSN 2051-8153
Publisher: Royal Society of Chemistry
DOI: 10.1039/c8en00085a

Multi-Scale Modelling of Aggregation of TiO2 Nanoparticle Suspensions in Water

Author(s): G.Mancardi(POLITO), M.Alberghini(POLITO), N.Aguilera-Porta(Sorbonne), M.Calatayud(Sorbonne), P.Asinari(POLITO&INRIM) and E.Chiavazzo(POLITO)
Published in: nanomaterials, 2(2), 217, 2022, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano12020217

multiGSEA: a GSEA-based pathway enrichment analysis for multi-omics data.

Author(s): Sebastian Canzler; Jörg Hackermüller
Published in: BMC Bioinformatics, 21/2020, 2020, ISSN 1471-2105
Publisher: BioMed Central
DOI: 10.1186/s12859-020-03910-x

Multiomics assessment in Enchytraeus crypticus exposed to Ag nanomaterials (Ag NM300K) and ions (AgNO3) – Metabolomics, proteomics (& transcriptomics)

Author(s): Vera L. Maria; David Licha; Janeck J. Scott-Fordsmand; Christian G. Huber; Mónica J.B. Amorim
Published in: Environmental Pollution, 286, 2021, ISSN 1873-6424
Publisher: Elsevier
DOI: 10.1016/j.envpol.2021.117571

Graphene nanoplatelets and reduced graphene oxide elevate the microalgal cytotoxicity of nano-zirconium oxide.

Author(s): Zhuang Wang; Fan Zhang; Martina G. Vijver; Willie J.G.M. Peijnenburg
Published in: Chemosphere, 276, 2021, ISSN 1879-1298
Publisher: Elsevier
DOI: 10.1016/j.chemosphere.2021.130015

Epigenetic effects of (nano)materials in environmental species – Cu case study in Enchytraeus crypticus

Author(s): Rita C. Bicho, Dick Roelofs, Janine Mariën, Janeck J. Scott-Fordsmand, Mónica J.B. Amorim
Published in: Environment International, 136, 2020, Page(s) 105447, ISSN 0160-4120
Publisher: Pergamon Press Ltd.
DOI: 10.1016/j.envint.2019.105447

Multigenerational Exposure to WCCo Nanomaterials-Epigenetics in the Soil Invertebrate Enchytraeus crypticus.

Author(s): Rita C. Bicho; Janeck J. Scott-Fordsmand; Mónica J.B. Amorim
Published in: Nanomaterials, 836, 2020, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano10050836

Aquatic Mesocosm Strategies for the Environmental Fate and Risk Assessment of Engineered Nanomaterials.

Author(s): Andrea Carboni; Danielle L. Slomberg; Mohammad Nassar; Catherine Santaella; Armand Masion; Jérôme Rose; Mélanie Auffan
Published in: https://hal-cnrs.archives-ouvertes.fr/hal-03468409, 2, 2021, ISSN 0013-936X
Publisher: American Chemical Society
DOI: 10.1021/acs.est.1c02221

Editorial for the Special Issue From Nanoinformatics to Nanomaterials Risk Assessment and Governance.

Author(s): Iseult Lynch; Antreas Afantitis; Dario Greco; Maria Dusinska; Miguel A. Bañares; Georgia Melagraki
Published in: Nanomaterials, 11/2021, 2021, Page(s) p 121, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano11010121

Multivariate analysis of the exposure and hazard of ceria nanomaterials in indoor aquatic mesocosms

Author(s): Mohammad Nassar; Mélanie Auffan; Mélanie Auffan; Catherine Santaella; Armand Masion; Jérôme Rose; Jérôme Rose
Published in: Environmental Science Nano, 6/2020, 2020, ISSN 2051-8161
Publisher: Royal Society of Chemistry
DOI: 10.1039/c9en01439j

The role of size and nature in nanoparticle binding to a model lung membrane: an atomistic study

Author(s): Ankush Singhal; Geert Jan Agur Sevink
Published in: Nanoscale Advances, 23/2021, 2021, ISSN 2516-0230
Publisher: Royal Society of Chemistry
DOI: 10.1039/d1na00578b

Your Spreadsheets Can Be FAIR: A Tool and FAIRification Workflow for the eNanoMapper Database

Author(s): Nikolay Kochev, Nina Jeliazkova, Vesselina Paskaleva, Gergana Tancheva, Luchesar Iliev, Peter Ritchie, Vedrin Jeliazkov
Published in: Nanomaterials, 10/10, 2020, Page(s) 1908, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano10101908

Multigenerational Exposure to WCCo Nanomaterials—Epigenetics in the Soil Invertebrate Enchytraeus crypticus

Author(s): Rita C. Bicho, Janeck J. Scott-Fordsmand, Mónica J.B. Amorim
Published in: Nanomaterials, 10/5, 2020, Page(s) 836, ISSN 2079-4991
Publisher: MDPI
DOI: 10.3390/nano10050836

"""Fostering EU-US Cooperation in Nanosafety"""

Author(s): Miguel Bañares
Published in: 2019
Publisher: Harvard University