title: CORAL and Nano-QFAR: Quantitative feature - Activity relationships (QFAR) for bioavailability of nanoparticles (ZnO, CuO, Co3O4, and TiO2).
abstract: Quantitative feature - activity relationships (QFAR) approach was applied to prediction of bioavailability of metal oxide nanoparticles. ZnO, CuO, Co3O4, and TiO2nanoxides were considered. The computational model for bioavailability of investigated species is asserted. The model was calculated using the Monte Carlo method. The CORAL free software (http://www.insilico.eu/coral) was used in this study. The developed model was tested by application of three different splits of data into the training and validation sets. So-called, quasi-SMILES are used to represent the conditions of action of metal oxide nanoparticles. A new paradigm of building up predictive models of endpoints related to nanomaterials is suggested. The paradigm is the following "An endpoint is a mathematical function of available eclectic data (conditions)". Recently, the paradigm has been checked up with endpoints related to metal oxide nanoparticles, fullerenes, and multi-walled carbon-nanotubes.
authors.affiliation: IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milan, Italy. Electronic address: alla.toropova@marionegri.it.
authors.forename: Alla P
authors.initials: AP
authors.lastname: Toropova
authors.affiliation: IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milan, Italy.
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch Street, Jackson, MS 39217-0510, USA.
authors.forename: Danuta
authors.initials: D
authors.lastname: Leszczynska
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 J. R. Lynch Street, P.O. Box 17910, Jackson, MS 39217, USA.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D001682:Biological Availability; D003035:Cobalt / Q000493:pharmacokinetics*; D003198:Computer Simulation; D003300:Copper / Q000493:pharmacokinetics*; D053768:Metal Nanoparticles; D008956:Models, Chemical; D009010:Monte Carlo Method; D010087:Oxides / Q000493:pharmacokinetics*; D021281:Quantitative Structure-Activity Relationship; D012984:Software; D014025:Titanium / Q000493:pharmacokinetics*; D015034:Zinc Oxide / Q000493:pharmacokinetics*
chemical_list: D010087:Oxides; C009495:titanium dioxide; D003035:Cobalt; D003300:Copper; D014025:Titanium; D015034:Zinc Oxide; C060728:cobalt oxide; C030973:cupric oxide
keywords: CORAL free software; Nano-QSAR; QFAR; QSAR; Quasi-SMILES