An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project.
The development and implementation of safe-by-design strategies is key for the safe development of future generations of nanotechnology enabled products. The safety testing of the huge variety of nanomaterials that can be synthetized is unfeasible due to time and cost constraints. Computational modeling facilitates the implementation of alternative testing strategies in a time and cost effective way. The development of predictive nanotoxicology models requires the use of high quality experimental data on the structure, physicochemical properties and bioactivity of nanomaterials. The FP7 Project MODERN has developed and evaluated the main components of a computational framework for the evaluation of the environmental and health impacts of nanoparticles. This chapter describes each of the elements of the framework including aspects related to data generation, management and integration; development of nanodescriptors; establishment of nanostructure-activity relationships; identification of nanoparticle categories; hazard ranking and risk assessment.
UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318, Leipzig, Germany.
Martin
M
Brehm
UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318, Leipzig, Germany.|Faculty for Chemistry and Mineralogy, University of Leipzig, Johannisallee 29, 04103, Leipzig, Germany.
Alexander
A
Kafka
UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318, Leipzig, Germany.|Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596, Freiberg, Germany.
Markus
M
Bamler
UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318, Leipzig, Germany.
Ralph
R
Kühne
UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318, Leipzig, Germany.|Institute for Organic Chemistry, Technical University Bergakademie Freiberg, Leipziger Strasse 29, 09596, Freiberg, Germany.
Gerrit
G
Schüürmann
Institute of Chemistry, University of Tartu, Ravila 14a, Tartu, 50411, Estonia.|Institut de Chimie de Nice (UMR CNRS 7272), Université Nice Sophia Antipolis, 06108, Nice, France.
Lauri
L
Sikk
Institute of Chemistry, University of Tartu, Ravila 14a, Tartu, 50411, Estonia.
Jaanus
J
Burk
Institute of Chemistry, University of Tartu, Ravila 14a, Tartu, 50411, Estonia.
Peeter
P
Burk
Institute of Technology, University of Tartu, Nooruse 1, Tartu, 50411, Estonia.
Tarmo
T
Tamm
Institute of Chemistry, University of Tartu, Ravila 14a, Tartu, 50411, Estonia.
Kaido
K
Tämm
Foundation Institute of Materials Science (IWT), Department of Production Engineering, University of Bremen, Bremen, Germany.
Suman
S
Pokhrel
Foundation Institute of Materials Science (IWT), Department of Production Engineering, University of Bremen, Bremen, Germany.
Lutz
L
Mädler
Laboratory of Environmental Toxicology, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, Tallinn, 12618, Estonia.
Anne
A
Kahru
Laboratory of Environmental Toxicology, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, Tallinn, 12618, Estonia.
Villem
V
Aruoja
Laboratory of Environmental Toxicology, National Institute of Chemical Physics and Biophysics, Akadeemia tee 23, Tallinn, 12618, Estonia.
Mariliis
M
Sihtmäe
Department of Bioscience, Aarhus Universit, Vejlsovej 25, PO BOX 314, DK, 8600, Silkeborg, Denmark.
Janeck
J
Scott-Fordsmand
Department of Bioscience, Aarhus Universit, Vejlsovej 25, PO BOX 314, DK, 8600, Silkeborg, Denmark.
Peter B
PB
Sorensen
Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av. Paisos Catalans, 26, 43007, Tarragona, Spain.
Laura
L
Escorihuela
UFZ Department of Ecological Chemistry, Helmholtz Centre for Environmental Research, Permoserstrasse 15, 04318, Leipzig, Germany.
Carlos P
CP
Roca
Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av. Paisos Catalans, 26, 43007, Tarragona, Spain.
Alberto
A
Fernández
Departament d'Enginyeria Química, Universitat Rovira i Virgili, Av. Paisos Catalans, 26, 43007, Tarragona, Spain.
Francesc
F
Giralt
Departament d'Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Av. Paisos Catalans, 26, 43007, Tarragona, Spain. robert.rallo@urv.cat.
Robert
R
Rallo
D003198:Computer Simulation; D006801:Humans; D053758:Nanoparticles / Q000737:chemistry*; D049329:Nanostructures / Q000737:chemistry; D036103:Nanotechnology / Q000379:methods; D018570:Risk Assessment; D012449:Safety
Nanodescriptors; Nanoinformatics; Nanotoxicology; QNAR; Risk assessment