title: Parametrization of nanoparticles: development of full-particle nanodescriptors.
abstract: While metal oxide nanoparticles (NPs) are one of the most commonly used nanomaterials, the theoretical models used to analyze and predict their behavior have been mostly based on just the chemical composition or the extrapolation from small metal oxide clusters' calculations. In this study, a set of novel, theoretical full-particle descriptors for modeling, grouping or read-across of metal oxide NP properties and biological activity was developed based on the force-field calculation of the potential energies of whole NPs. The capability of these nanodescriptors to group the nanomaterials acoording to their biological activity was demonstrated by Principal Component Analysis (PCA). The grouping provided by the PCA approach was found to be in good accordance with the algal growth inhibition data of well characterized nanoparticles, synthesized and measured inside the consortia of the EU 7FP framework MODERN project.
authors.affiliation: Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia. karu@ut.ee.
authors.forename: K
authors.initials: K
authors.lastname: Tämm
authors.affiliation: Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia. karu@ut.ee.
authors.forename: L
authors.initials: L
authors.lastname: Sikk
authors.affiliation: Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia. karu@ut.ee.
authors.forename: J
authors.initials: J
authors.lastname: Burk
authors.affiliation: Departament d'Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Av. Paisos Catalans 26, Tarragona 43007, Spain.
authors.forename: R
authors.initials: R
authors.lastname: Rallo
authors.affiliation: Foundation Institute of Materials Science (IWT), Department of Production Engineering, University of Bremen, Germany.
authors.forename: S
authors.initials: S
authors.lastname: Pokhrel
authors.affiliation: Foundation Institute of Materials Science (IWT), Department of Production Engineering, University of Bremen, Germany.
authors.forename: L
authors.initials: L
authors.lastname: Mädler
authors.affiliation: Aarhus University, Dept Bioscience, Vejlsøvej 25, PO Box 314, 8600 Silkeborg, Denmark.
authors.forename: J J
authors.initials: JJ
authors.lastname: Scott-Fordsmand
authors.affiliation: Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia. karu@ut.ee.
authors.forename: P
authors.initials: P
authors.lastname: Burk
authors.affiliation: Institute of Technology, University of Tartu, Nooruse 1, Tartu 50411, Estonia.
authors.forename: T
authors.initials: T
authors.lastname: Tamm
mesh_terms: D053768:Metal Nanoparticles; D008962:Models, Theoretical; D010087:Oxides
chemical_list: D010087:Oxides