title: Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions.
abstract: The Monte Carlo technique has been used to build up quantitative structure-activity relationships (QSARs) for prediction of dark cytotoxicity and photo-induced cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli (minus logarithm of lethal concentration for 50% bacteria pLC50, LC50 in mol/L). The representation of nanoparticles include (i) in the case of the dark cytotoxicity a simplified molecular input-line entry system (SMILES), and (ii) in the case of photo-induced cytotoxicity a SMILES plus symbol '^'. The predictability of the approach is checked up with six random distributions of available data into the visible training and calibration sets, and invisible validation set. The statistical characteristics of these models are correlation coefficient 0.90-0.94 (training set) and 0.73-0.98 (validation set).
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy.
authors.forename: Alla P
authors.initials: AP
authors.lastname: Toropova
authors.affiliation: IRCCS, Istituto di Ricerche Farmacologiche Mario Negri, Via La Masa 19, 20156 Milano, Italy. Electronic address: andrey.toropov@marionegri.it.
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Toropov
authors.affiliation: Departament d'Enginyeria Informatica i Matematiques, Universitat Rovira i Virgili, Av. Països Catalans, 26, 43007 Tarragona, Catalunya, Spain.
authors.forename: Robert
authors.initials: R
authors.lastname: Rallo
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 JR Lynch Street, P.O. Box 17910, Jackson, MS 39217, USA.
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D002138:Calibration; D004785:Environmental Pollutants / Q000633:toxicity*; D004926:Escherichia coli / Q000187:drug effects*; D008027:Light; D053768:Metal Nanoparticles / Q000633:toxicity*; D008962:Models, Theoretical; D009010:Monte Carlo Method; D010087:Oxides / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004785:Environmental Pollutants; D010087:Oxides
keywords: Cytotoxicity; Metal oxide nanoparticle; Monte Carlo method; QSAR; Quasi-QSAR, Nano-QSAR; Quasi-SMILES