(Q)SAR modelling of nanomaterial toxicity: A critical review

Article ID	Journal	Published Year	Pages	File Type
671823	Particuology	2015	19 Pages	PDF

Abstract

- State of the art review was made for nano-(Q)SAR in silico prediction to toxicity of NMs.
- A critique of measurement methods for physicochemical properties of NMs was provided.
- Computational methods for estimation of physicochemical properties were reviewed.
- Available data in literature was summarized and commented for its usefulness in nano-(Q)SAR.
- Modelling tools that can give source of toxicity and make use of limited data are preferable.

Keywords

AFM DLS SAR HTS MWCNTs CNTS PLS MLR ANNs HR-TEM SAED Dcf SLR NMS NTA STM KNN OECD PBPK FCS DCs dichlorofluorescein NBC Lgr DTS In silico toxicity prediction FlFFF SAXS BSAI ENMs (Q)SAR Aes Brunauer–Emmett–Teller NPs PCA ROS UV–Vis adenosine triphosphate (ATP)ATP ELS Mito Ultraviolet–Visible Spectrophotometry Genetic algorithm Metal oxide Tem QSAR Flow field flow fractionation Linear discriminant analysis Nanoparticle tracking analysis Principal component analysis LDA NMR Partial least squares Apoptosis Decision trees Structure–activity relationship PCs REACH Linear regression Simple linear regression Logistic regression principal component regression Organization for Economic Cooperation and Development artificial neural networks BET Naïve Bayes classifier Nuclear magnetic resonance spectroscopy X-ray photoelectron spectroscopy Infrared spectroscopy fluorescence correlation spectroscopy photon correlation spectroscopy AES, Auger electron spectroscopy XPS high-throughput screening lactate dehydrogenase LDH Support vector machine SVM SEM Engineered nanomaterials high-resolution transmission electron microscopy Scanning electron microscopy Transmission electron microscopy Scanning tunnelling microscopy atomic force microscopy Multiwalled carbon nanotubes Nanomaterials Nanotoxicology Nanoparticles Carbon nanotubes Necrosis PCR Mitochondrial potential XRD X-ray diffraction Selected-area electron diffraction Small-angle X-ray scattering Electrophoretic light scattering Dynamic Light Scattering k nearest neighbours reducing equivalents Reactive oxygen species