title: Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles.
abstract: The development of quantitative structure-activity relationships for nanomaterials needs representation of molecular structure of extremely complex molecular systems. Obviously, various characteristics of nanomaterial could impact associated biochemical endpoints. Following features of TiO2 and ZnO nanoparticles (n=42) are considered here: (i) engineered size (nm); (ii) size in water suspension (nm); (iii) size in phosphate buffered saline (PBS, nm); (iv) concentration (mg/L); and (v) zeta potential (mV). The damage to cellular membranes (units/L) is selected as an endpoint. Quantitative features-activity relationships (QFARs) are calculated by the Monte Carlo technique for three distributions of data representing values associated with membrane damage into the training and validation sets. The obtained models are characterized by the following average statistics: 0.78<r(2)training<0.92 and 0.67<r(2)validation<0.83.
authors.affiliation: IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy.
authors.forename: Alla P
authors.initials: AP
authors.lastname: Toropova
authors.affiliation: IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy. Electronic address: andrey.toropov@marionegri.it.
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.affiliation: IRCCS-Istituto di Ricerche Farmacologiche Mario Negri, 20156, Via La Masa 19, Milano, Italy.
authors.forename: Emilio
authors.initials: E
authors.lastname: Benfenati
authors.affiliation: Faculty of Chemistry, Laboratory of Environmental Chemometrics, University of Gdansk, ul. Sobieskiego 18/19, Gdansk 80-952, Poland.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Puzyn
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Civil and Environmental Engineering, Jackson State University, 1325 Lynch St, 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, PO Box 17910, Jackson, MS 39217, USA.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D002462:Cell Membrane / Q000187:drug effects*; D006801:Humans; D008962:Models, Theoretical; D009010:Monte Carlo Method; D053758:Nanoparticles / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship; D014025:Titanium / Q000633:toxicity*; D015034:Zinc Oxide / Q000633:toxicity*
chemical_list: C009495:titanium dioxide; D014025:Titanium; D015034:Zinc Oxide
keywords: Membrane damage; Monte Carlo method; Nanoparticle; QFAR; QSAR