Provision of Integrated Computational Approaches for Addressing New Markets Goals for the Introduction of Safe-and-Sustainable-by-Design Chemicals and Materials

Informazioni relative al progetto

PINK

ID dell’accordo di sovvenzione: 101137809

DOI

10.3030/101137809

Data della firma CE 24 Novembre 2023

Data di avvio 1 Gennaio 2024

Data di completamento 31 Dicembre 2027

Finanziato da

• Digital, Industry and Space

Costo totale

Nessun dato

Contributo UE

€ 6 218 132,55

Coordinato da

SEVEN PAST NINE D.O.O.
Slovenia

CORDIS fornisce collegamenti ai risultati finali pubblici e alle pubblicazioni dei progetti ORIZZONTE.

I link ai risultati e alle pubblicazioni dei progetti del 7° PQ, così come i link ad alcuni tipi di risultati specifici come dataset e software, sono recuperati dinamicamente da .OpenAIRE .

Risultati finali

Data sets, microdata, etc (1)

Definition of the PINK Matrix of tools & methods for ‘Safety and Sustainability Assessment’ vs. PINK Tiers

Documentation of activities in Task 3.1 with respect to development of the PINK matrix of methods and tools juxtaposing their relevant for safety and sustainability assessment (SSA) criteria vs. PINK Tiers and use of the matrix to define dataset provisions for the two real-life Case Studies.

Websites, patent fillings, videos etc. (1)

PINK Public Website

Documentation of activities in Task 8.6 with respect to creating and maintenance of the public-facing Website optimised for different stakeholder groups.

Documents, reports (5)

Industry requirements catalogue for PINK’s SSbD Implementation

Documentation of activities in Task 3.2 with respect to development of the concepts and approaches for generalisation of case studies based on industry requirements as support for Industrial Demonstrator.

Mapping of PINK data, models, and software to the SSbD Framework

Documentation of activities in Task 1.4 with respect to results of the alignment exercise of the PINK approach with the EU SSbD Framework and definition of initial SSbD indicators.

Summary Report: Needs Requirement Analysis & Knowledge Exchange Roadmap (incl. stakeholder mapping & engagement timetable)

Documentation of activities in Task 1.5 with respect to performing a Needs Requirement Analysis and developing the PINK’s Knowledge Exchange Roadmap considering all of the major key stakeholders (chemical and material industry, materials modelling software providers, data managers) as well as relevant policy frameworks.

Training plan for industrial upskilling in PINK SSbD Dashboard

Documentation of activities in Task 3.3 with respect to training requirements analysis & road mapping of skills development.

PINK Integration and FAIRification Roadmap including reference FAIR Implementation Profile

Documentation of activities in Task 1.2 with respect to the analyses of the maturity and interoperability of all relevant resources and road mapping of their integration into PINK and further FAIRification based on the PINK reference FAIR Implementation Profile (rFIP).

Data Management Plan (1)

PINK Initial DMP including PINK Data-Exchange Specification & stocktaking of available data, models and software

Documentation of activities in Task 1.1 with respect to confirmation and elaboration of the arrangement of data-flows both from external sources and between PINK WPs, and selection of existing or novel data-reporting practices to be applied for each of the various datasets, models and software. The deliverable will also contain the first version of the PINK Data Management Plan (DMP)

Pubblicazioni

Peer reviewed articles (25)

Biomolecular coronas govern the environmental fate of metal–organic frameworks

Autori: Pankti Dhumal, Swaroop Chakraborty, Iseult Lynch
Pubblicato in: Nature Reviews Chemistry, Numero 10, 2026, ISSN 2397-3358
Editore: Springer Science and Business Media LLC
DOI: 10.1038/S41570-025-00789-1

Digitalising safe-and-sustainable materials innovation

Autori: Thomas Exner
Pubblicato in: The Innovation Platform, Numero 26, 2026, ISSN 2634-0208
Editore: Pan European Networks Ltd
DOI: 10.66233/INNP-026-30162

Easy-MODA: Simplifying standardised registration of scientific simulation workflows through MODA template guidelines powered by the Enalos Cloud Platform

Autori: Kolokathis, P.D.; Sidiropoulos, N.K.; Zouraris, D.; Varsou, D.-D.; Mintis, D.G.; Tsoumanis, A.; Dondero, F.; Exner, T.E.; Sarimveis, H.; Chaideftou, E.; Paparella, M.; Nikiforou, F.; Karakoltzidis, A.; Karakitsios, S.; Sarigiannis, D.; Friis, J.; Goldbeck, G.; Winkler, D.A.; Peijnenburg, W.J.G.M.; Serra, A.; Greco, D.; Melagraki, G.; Lynch, I.; Afantitis, A.
Pubblicato in: Computational and Structural Biotechnology Journal, 2024, ISSN 0000-0000
Editore: Elsevier
DOI: 10.1016/J.CSBJ.2024.10.018

Materials informatics across the length scales

Autori: Jamal Abdul Nasir, Hamide Kavak, Oğuzhan Der, Ali Ercetin, Amila Akagic, Jesper Friis, Francesca L Bleken, Andrea Lorenzoni, Francesco Mercuri, Scott M Woodley, Keith T Butler
Pubblicato in: Machine Learning: Engineering, Numero 2, 2026, ISSN 3049-4761
Editore: IOP Publishing
DOI: 10.1088/3049-4761/AE850A

Wisdom of Crowds for Supporting the Safety Evaluation of Nanomaterials

Autori: Laura Aliisa Saarimäki, Michele Fratello, Giusy del Giudice, Emanuele Di Lieto, Antreas Afantitis, Harri Alenius, Eliodoro Chiavazzo, Mary Gulumian, Piia Karisola, Iseult Lynch, Giulia Mancardi, Georgia Melagraki, Paolo Netti, Anastasios G. Papadiamantis, Willie Peijnenburg, Hélder A Santos, Tommaso Serchi, Mohammad-Ali Shahbazi, Tobias Stoeger, Eugenia Valsami-Jones, Paola Vivo, Ivana Vinković Vrček, Ulla Vogel, Peter Wick, David A. Winkler, Angela Serra, Dario Greco
Pubblicato in: Environmental Science & Technology, Numero 59, 2025, ISSN 0013-936X
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACS.EST.5C00841

Going digital to boost safe and sustainable materials innovation markets. The digital safe-and-sustainability-by-design innovation approach of the PINK project

Autori: Thomas E. Exner; Joh Dokler; Steffi Friedrichs; Christian Seitz; Francesca L. Bleken; Jesper Friis; Thomas F. Hagelien; Francesco Mercuri; Anna L. Costa; Irini Furxhi; Haralambos Sarimveis; Antreas Afantitis; Antonino Marvuglia; Gustavo M. Larrea-Gallegos; Tommaso Serchi; Angela Serra; Dario Greco; Penny Nymark; Martin Himly; Karin Wiench; Nico Watzek; Eva-Kathrin Schillinger; Jérôme Gavillet; Iseult Lynch; Andreas Karwath; Alexe L. Haywood; Georgios V. Gkoutos; Roland Hischier
Pubblicato in: Computational and Structural Biotechnology Journal, 2025, ISSN 2001-0370
Editore: Elsevier
DOI: 10.1016/J.CSBJ.2025.03.019

Lessons learned from allergen adsorption on engineered nanomaterials: bridging experimental insights and computational technologies

Autori: Xintong Chen, Laura Schmitz, Mark Geppert, Sabine Hofer, Norbert Hofstätter, Martin Himly, Litty Johnson
Pubblicato in: Nanomedicine, Numero 21, 2026, ISSN 1743-5889
Editore: Informa UK Limited
DOI: 10.1080/17435889.2026.2638970

Application of the market-ready NAVETTA electrodeposition chamber for controlled in vitro exposure with nano-scaled aerosols

Autori: Weiss, Magdalena; Punz, Benjamin; Van Laer, Jo; Jacobs, An; Remy, Sylvie; Kleon, Lisa; Auer, Vanessa; Himly, Martin; Verstraelen, Sandra; Frijns, Evelien
Pubblicato in: Computational and Structural Biotechnology Journal, 2025, ISSN 2001-0370
Editore: Elsevier
DOI: 10.1016/J.CSBJ.2024.12.008

CO ₂ Utilization through Reaction with Alcohols: A Quantum Chemical Study

Autori: Francesca L. Bleken, Klaus J. Jens, Kjell-Arne Solli, Ole Swang
Pubblicato in: Industrial & Engineering Chemistry Research, Numero 64, 2025, ISSN 0888-5885
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACS.IECR.5C02744

The fruits of data shepherding: A collection of open FAIR datasets for titanium dioxide coated photocatalytic surfaces

Autori: Irini Furxhi, Massimo Perucca, Giovanni Baldi, Valentina Dami, Andrea Cioni, Antti Joonas Koivisto, Rossella Bengalli, Paride Mantecca, Giulia Motta, Marie Carriere, Ozge Kose, Alessia Nicosia, Fabrizio Ravegnani, David Burrueco-Subirà, Ana Candalija, Joan Cabellos, Socorro Vázquez-Campos, Elma Lahive, Emily Eagles, Jesus-Maria Lopez de Ipiña, Juliana Oliveira, Patrick Conin, Ilaria Zanoni, Andrea Brigliadori, Lara Faccani, Tofail Syed, Ehtsham-Ul Haq, Charlie O'Mahony, Marina Serantoni, Magda Blosi, Thomas Exner, Anna Costa
Pubblicato in: NanoImpact, Numero 39, 2025, ISSN 2452-0748
Editore: Elsevier BV
DOI: 10.1016/J.IMPACT.2025.100583

Nano-scaled advanced materials for antimicrobial applications – mechanistic insight, functional performance measures, and potential towards sustainability and circularity

Autori: Benjamin Punz, Constantin Christ, Alrun Waldl, Su Li, Yingnan Liu, Litty Johnson, Vanessa Auer, Olavo Cardozo, Patricia M. A. Farias, Arnaldo C. D. S. Andrade, Andreas Stingl, Guocheng Wang, Yang Li, Martin Himly
Pubblicato in: Environmental Science: Nano, Numero 12, 2025, ISSN 2051-8153
Editore: Royal Society of Chemistry (RSC)
DOI: 10.1039/D4EN00798K

Nanomaterial grouping: Unraveling the relationship of induced mechanisms and potency at a temporal scale

Autori: Marcella Torres Maia, Michele Fratello, Giusy del Giudice, Laura Aliisa Saarimäki, Lena Möbus, Angela Serra, Dario Greco
Pubblicato in: Nano Today, Numero 61, 2025, ISSN 1748-0132
Editore: Elsevier BV
DOI: 10.1016/J.NANTOD.2025.102639

Beilstein Journal of Nanotechnology

Autori: Punz, Benjamin; Brajnik, Maja; Dokler, Joh; Amos, Jaleesia D.; Johnson, Litty; Reilly, Katie; Papadiamantis, Anastasios G.; Green Etxabe, Amaia; Walker, Lee; Martinez, Diego S.T.; Friedrichs, Steffi; Weltring, Klaus M.; Günday-Türeli, Nazende; Svendsen, Claus; Ogilvie Hendren, Christine; Wiesner, Mark R.; Himly, Martin; Lynch, Iseult; Exner, Thomas E.
Pubblicato in: Beilstein Journal of Nanotechnology, 2024, ISSN 2190-4286
Editore: Beilstein-Institut Zur Forderung der Chemischen Wissenschaften
DOI: 10.3762/BJNANO.16.7

In silico investigation of complexes formed between chemical UV filters and cyclodextrins in water

Autori: Grigorios Megariotis, Georgios Mikaelian, Haralambos Sarimveis
Pubblicato in: Journal of Molecular Graphics and Modelling, Numero 144, 2026, ISSN 1093-3263
Editore: Elsevier BV
DOI: 10.1016/J.JMGM.2026.109322

Challenges and Future Directions in Assessing the Quality and Completeness of Advanced Materials Safety Data for Re‐Usability: A Position Paper From the Nanosafety Community

Autori: Verónica I. Dumit, Irini Furxhi, Penny Nymark, Antreas Afantitis, Ammar Ammar, Monica J. B. Amorim, Dalila Antunes, Svetlana Avramova, Chiara L. Battistelli, Gianpietro Basei, Cecilia Bossa, Emil Cimpan, Mihaela Roxana Cimpan, Dmitri Ciornii, Anna Costa, Camilla Delpivo, Maria Dusinska, Ana Sofia Fonseca, Steffi Friedrichs, Vasile‐Dan Hodoroaba, Danail Hristozov, Panagiotis Isigonis, Nina Jeliazkova, Nikolay Kochev, Eva Kranjc, Dieter Maier, Georgia Melagraki, Anastasios G. Papadiamantis, Tomasz Puzyn, Hubert Rauscher, Katie Reilly, Araceli Sánchez Jiménez, Janeck J. Scott‐Fordsmand, Neeraj Shandilya, Hyun Kil Shin, Gergana Tancheva, Jeaphianne P. M. van Rijn, Egon L. Willighagen, Ewelina Wyrzykowska, Martine I. Bakker, Damjana Drobne, Thomas E. Exner, Martin Himly, Iseult Lynch
Pubblicato in: Advanced Sustainable Systems, Numero 10, 2026, ISSN 2366-7486
Editore: Wiley
DOI: 10.1002/ADSU.202500567

Toxicity of carbon nanomaterials: A model to predict ROS production from easily measurable surface characteristics

Autori: V. Malmborg, D.A. Elam, V. Di Battista, J. Rissler, P.A. Clausen, U. Vogel, W. Wohlleben, N.R. Jacobsen
Pubblicato in: Carbon, Numero 234, 2025, ISSN 0008-6223
Editore: Elsevier BV
DOI: 10.1016/J.CARBON.2025.119997

Integrate & balance aspects for safe and sustainable innovation: Needs analysis on SSbD categories and product development stage requirements to cover the entire life cycle

Autori: Gustavo Martin Larrea-Gallegos, Sabine Hofer, Norbert Hofstätter, Benjamin Punz, Nico Watzek, Wibke Lölsberg, Karin Wiench, Wendel Wohlleben, Irantzu Garmendia Aguirre, Nikolakopoulos Athanassios, Haralambos Sarimveis, Anna Costa, Christian Seitz, Steffi Friedrichs, Thomas E. Exner, Roland Hischier, Antonino Marvuglia, Martin Himly
Pubblicato in: Computational and Structural Biotechnology Journal, Numero 29, 2026, ISSN 2001-0370
Editore: American Association for the Advancement of Science (AAAS)
DOI: 10.1016/J.CSBJ.2025.07.030

The FAIR principles as a key enabler to operationalize safe and sustainable by design approaches

Autori: Achilleas Karakoltzidis; Chiara Laura Battistelli; Cecilia Bossa; Evert A. Bouman; Irantzu Garmendia Aguirre; Ivo Iavicoli; Maryam Zare Jeddi; Spyros Karakitsios; Veruscka Leso; Magnus Løfstedt; Barbara Magagna; Denis Sarigiannis; Erik Schultes; Lya G. Soeteman-Hernández; Vrishali Subramanian; Penny Nymark
Pubblicato in: RSC Sustainability, 2024, ISSN 2753-8125
Editore: RCS
DOI: 10.1039/D4SU00171K

Roadmap towards safe and sustainable advanced and innovative materials. (Outlook for 2024-2030)

Autori: Cassee, Flemming R.; Bleeker, Eric A.J.; Durand, Cyrille; Exner, Thomas; Falk, Andreas; Friedrichs, Steffi; Heunisch, Elisabeth; Himly, Martin; Hofer, Sabine; Hofstätter, Norbert; Hristozov, Danail; Nymark, Penny; Pohl, Anna; Soeteman-Hernández, Lya G.; Suarez-Merino, Blanca; Valsami-Jones, Eugenia; Groenewold, Monique
Pubblicato in: Computational and Structural Biotechnology Journal, 2024, ISSN 2001-0370
Editore: Elsevier
DOI: 10.1016/J.CSBJ.2024.05.018

Toxicity of carbon nanomaterials: A model to predict ROS production from easily measurable surface characteristics

Autori: V. Malmborg, D.A. Elam, V. Di Battista, J. Rissler, P.A. Clausen, U. Vogel, W. Wohlleben, N.R. Jacobsen
Pubblicato in: Carbon, Numero 234, 2025, ISSN 0008-6223
Editore: Elsevier BV
DOI: 10.1016/J.CARBON.2025.119997

Titania: an integrated tool for in silico molecular property prediction and NAM-based modeling

Autori: Nikoletta-Maria, Koutroumpa; Maria, Antoniou; Dimitra-Danai, Varsou; Konstantinos D, Papavasileiou; Nikolaos K, Sidiropoulos; Christoforos, Kyprianou; Andreas, Tsoumanis; Haralambos, Sarimveis; Iseult, Lynch; Georgia, Melagraki; Antreas, Afantitis
Pubblicato in: Molecular Diversity, 2025, ISSN 1573-501X
Editore: Springer Nature
DOI: 10.1007/S11030-025-11196-5

Advancing titanium dioxide coated photocatalytic depolluting surfaces: Leveraging ASINA's roadmap for safer and sustainable solutions

Autori: Furxhi, Irini; Perucca, Massimo; Baldi, Giovanni; Dami, Valentina; Cioni, Andrea; Koivisto, Antti Joonas; Bengalli, Rossella; Mantecca, Paride; Motta, Giulia; Carriere, Marie; Nicosia, Alessia; Ravegnani, Fabrizio; Burrueco-Subirà, David; Vázquez-Campos, Socorro; Lahive, Elma; de Ipiña, Jesús Lopez; Oliveira, Juliana; Cronin, Patrick; Blosi, Magda; Costa, Anna
Pubblicato in: Computational and Structural Biotechnology Journal, 2024, ISSN 2001-0370
Editore: Elsevier
DOI: 10.34961/RESEARCHREPOSITORY-UL.28368080.V1

Thermodynamics and Kinetics of the Deintercalation of a Novel Anthracycline from Double-Stranded Oligonucleotide DNA

Autori: Georgios Mikaelian, Haralambos Sarimveis, Doros N. Theodorou, Grigorios Megariotis
Pubblicato in: The Journal of Physical Chemistry B, Numero 129, 2025, ISSN 1520-6106
Editore: American Chemical Society (ACS)
DOI: 10.1021/ACS.JPCB.5C03021

Building trust in the integration of artificial intelligence into chemical risk assessment: findings from the 2024 ECETOC workshop

Autori: Timothy W. Gant, Alistair Boxall, Daniel Burgwinkel, Maryam Zare Jeddi, Ivo Djidrovski, Steffi Friedrichs, Barry Hardy, Thomas Hartung, Daniela Holland, Andreas Karwath, Anne Kienhuis, Nicole Kleinstreuer, Zhoumeng Lin, Emma L. Marczylo, Antonino Marvuglia, Hua Qian, Bennard van Ravenzwaay, Paul Rees, Haralambos Sarimveis, Tewes Tralau, Lucy Wilmot, Adam Zalewski, David Rouquié
Pubblicato in: Archives of Toxicology, Numero 100, 2026, ISSN 0340-5761
Editore: Springer Science and Business Media LLC
DOI: 10.1007/S00204-025-04286-8

Effect of pH, Temperature, Molecular Weight and Salt Concentration on the Structure and Hydration of Short Poly(N,N-dimethylaminoethyl methacrylate) Chains in Dilute Aqueous Solutions: A Combined Experimental and Molecular Dynamics Study

Autori: Dimitris G. Mintis, Marco Dompé, Panagiotis D. Kolokathis, Jasper van der Gucht, Antreas Afantitis, Vlasis G. Mavrantzas
Pubblicato in: Polymers, Numero 17, 2025, ISSN 2073-4360
Editore: MDPI AG
DOI: 10.3390/POLYM17162189

Book chapters (1)

Integrating Large Language Models into the In-Silico Environmental Assessment of New Chemicals and Materials for SSbD

Autori: Gustavo Larrea-Gallegos, Antonino Marvuglia
Pubblicato in: Life Cycle Management from Global to Local, 2026
Editore: Springer Nature Switzerland
DOI: 10.1007/978-3-032-17987-6_5

Conference proceedings (1)

Enalos Cloud Platform: A User-Oriented Approach to Cheminformatics and Advanced Materials Informatics

Autori: Dimitra-Danai Varsou, Andreas Tsoumanis, Panagiotis D. Kolokathis, Dimitris G. Mintis, Konstantinos D. Papavasileiou, Nikolaos K. Sidiropoulos, Georgia Melagraki, Antreas Afantitis
Pubblicato in: Proceedings of the 13th Hellenic Conference on Artificial Intelligence, 2025
Editore: ACM
DOI: 10.1145/3688671.3688749

Other (2)

Roadmap Safe and Sustainable Advanced and Innovative Materials 2024-2030

Autori: Flemming R. Cassee; Eric A.J. Bleeker; Cyrille Durand; Thomas Exner; Andreas Falk; Danail Hristozov; Sabine Hofer; Norbert Hofstätter; Steffi Friedrichs; Elisabeth Heunisch; Martin Himly; Penny Nymark; Anna Pohl; Lya G. Soeteman-Hernández; Blanca Suarez-Merino; Eugenia Valsami-Jones; Monique Groenewold
Pubblicato in: 2024
Editore: Zenodo
DOI: 10.5281/ZENODO.11191095

SKIG report 2023-2024 – Society for the Advancement of AOPs Knowledgebase Interest Group

Autori: Wittwehr, Clemens; Audouze, Karine; Burgdorf, Tanja; Clerbaux, Laure-Alix; Coerek, Emre; Demuynck, Emmanuel; Exner, Thomas; Filipovska, Julija; Fritsche, Ellen; Geris, Liesbet; Hench, Virginia; Jeliazkova, Nina; Karschnik, Travis;
Pubblicato in: EU publications, 2025
Editore: EU
DOI: 10.2760/7749010