title: Computational ecotoxicology: simultaneous prediction of ecotoxic effects of nanoparticles under different experimental conditions.
abstract: Nanotechnology has brought great advances to many fields of modern science. A manifold of applications of nanoparticles have been found due to their interesting optical, electrical, and biological/chemical properties. However, the potential toxic effects of nanoparticles to different ecosystems are of special concern nowadays. Despite the efforts of the scientific community, the mechanisms of toxicity of nanoparticles are still poorly understood. Quantitative-structure activity/toxicity relationships (QSAR/QSTR) models have just started being useful computational tools for the assessment of toxic effects of nanomaterials. But most QSAR/QSTR models have been applied so far to predict ecotoxicity against only one organism/bio-indicator such as Daphnia magna. This prevents having a deeper knowledge about the real ecotoxic effects of nanoparticles, and consequently, there is no possibility to establish an efficient risk assessment of nanomaterials in the environment. In this work, a perturbation model for nano-QSAR problems is introduced with the aim of simultaneously predicting the ecotoxicity of different nanoparticles against several assay organisms (bio-indicators), by considering also multiple measures of ecotoxicity, as well as the chemical compositions, sizes, conditions under which the sizes were measured, shapes, and the time during which the diverse assay organisms were exposed to nanoparticles. The QSAR-perturbation model was derived from a database containing 5520 cases (nanoparticle-nanoparticle pairs), and it was shown to exhibit accuracies of ca. 99% in both training and prediction sets. In order to demonstrate the practical applicability of our model, three different nickel-based nanoparticles (Ni) with experimental values reported in the literature were predicted. The predictions were found to be in very good agreement with the experimental evidences, confirming that Ni-nanoparticles are not ecotoxic when compared with other nanoparticles. The results of this study thus provide a single valuable tool toward an efficient prediction of the ecotoxicity of nanoparticles under multiple experimental conditions.
authors.affiliation: REQUIMTE/Department of Chemistry and Biochemistry, University of Porto, 4169-007 Porto, Portugal.
authors.forename: Valeria V
authors.initials: VV
authors.lastname: Kleandrova
authors.affiliation: REQUIMTE/Department of Chemistry and Biochemistry, University of Porto, 4169-007 Porto, Portugal; Department of Applied Chemistry, Yantai University, Yantai 264005, People's Republic of China.
authors.forename: Feng
authors.initials: F
authors.lastname: Luan
authors.affiliation: Department of Organic Chemistry II, University of the Basque Country UPV/EHU, 48940 Bilbao, Spain; IKERBASQUE, Basque Foundation for Science, 48011 Bilbao, Spain.
authors.forename: Humberto
authors.initials: H
authors.lastname: González-Díaz
authors.affiliation: Department of Applied Physics, University of Santiago de Compostela (USC), 15782 Santiago de Compostela, Spain.
authors.forename: Juan M
authors.initials: JM
authors.lastname: Ruso
authors.affiliation: REQUIMTE/Department of Chemistry and Biochemistry, University of Porto, 4169-007 Porto, Portugal.
authors.forename: André
authors.initials: A
authors.lastname: Melo
authors.affiliation: REQUIMTE/Department of Chemistry and Biochemistry, University of Porto, 4169-007 Porto, Portugal; Department of Applied Physics, University of Santiago de Compostela (USC), 15782 Santiago de Compostela, Spain. Electronic address: alejspivanovich@gmail.com.
authors.forename: Alejandro
authors.initials: A
authors.lastname: Speck-Planche
authors.affiliation: REQUIMTE/Department of Chemistry and Biochemistry, University of Porto, 4169-007 Porto, Portugal. Electronic address: ncordeir@fc.up.pt.
authors.forename: M Natália D S
authors.initials: MN
authors.lastname: Cordeiro
mesh_terms: D000818:Animals; D019295:Computational Biology; D003621:Daphnia / Q000187:drug effects; D054750:Ecotoxicology / Q000379:methods; D053758:Nanoparticles / Q000737:chemistry / Q000633:toxicity*; D009532:Nickel / Q000633:toxicity; D021281:Quantitative Structure-Activity Relationship; D018675:Toxicity Tests / Q000379:methods*
chemical_list: D009532:Nickel
keywords: Ecotoxicity; Moving average approach; Nanoparticle; Perturbation theory; Prediction; QSAR