title: Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles.
abstract: It is expected that the number and variety of engineered nanoparticles will increase rapidly over the next few years, and there is a need for new methods to quickly test the potential toxicity of these materials. Because experimental evaluation of the safety of chemicals is expensive and time-consuming, computational methods have been found to be efficient alternatives for predicting the potential toxicity and environmental impact of new nanomaterials before mass production. Here, we show that the quantitative structure-activity relationship (QSAR) method commonly used to predict the physicochemical properties of chemical compounds can be applied to predict the toxicity of various metal oxides. Based on experimental testing, we have developed a model to describe the cytotoxicity of 17 different types of metal oxide nanoparticles to bacteria Escherichia coli. The model reliably predicts the toxicity of all considered compounds, and the methodology is expected to provide guidance for the future design of safe nanomaterials.
authors.affiliation: Interdisciplinary Nanotoxicity Center, Department of Chemistry and Biochemistry, Jackson State University, 1400 Lynch Street, Jackson, Mississippi 39217-0510, USA.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Puzyn
authors.forename: Bakhtiyor
authors.initials: B
authors.lastname: Rasulev
authors.forename: Agnieszka
authors.initials: A
authors.lastname: Gajewicz
authors.forename: Xiaoke
authors.initials: X
authors.lastname: Hu
authors.forename: Thabitha P
authors.initials: TP
authors.lastname: Dasari
authors.forename: Andrea
authors.initials: A
authors.lastname: Michalkova
authors.forename: Huey-Min
authors.initials: HM
authors.lastname: Hwang
authors.forename: Andrey
authors.initials: A
authors.lastname: Toropov
authors.forename: Danuta
authors.initials: D
authors.lastname: Leszczynska
authors.forename: Jerzy
authors.initials: J
authors.lastname: Leszczynski
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004926:Escherichia coli / Q000187:drug effects / Q000378:metabolism; D005240:Feasibility Studies; D007928:Lethal Dose 50; D053768:Metal Nanoparticles / Q000633:toxicity*; D008670:Metals / Q000633:toxicity*; D050296:Microbial Viability / Q000187:drug effects; D053758:Nanoparticles / Q000633:toxicity*; D049329:Nanostructures / Q000737:chemistry / Q000633:toxicity; D010087:Oxides / Q000633:toxicity*; D010316:Particle Size; D021281:Quantitative Structure-Activity Relationship; D013329:Structure-Activity Relationship; D018675:Toxicity Tests / Q000379:methods
chemical_list: D008670:Metals; D010087:Oxides