Issue 9, 2020

QSAR modeling of the toxicity classification of superparamagnetic iron oxide nanoparticles (SPIONs) in stem-cell monitoring applications: an integrated study from data curation to model development

Abstract

The use of in silico approaches for the prediction of biomedical properties of nano-biomaterials (NBMs) can play a significant role in guiding and reducing wetlab experiments. Computational methods, such as data mining and machine learning techniques, can increase the efficiency and reduce the time and cost required for hazard and risk assesment and for designing new safer NBMs. A major obstacle in developing accurate and well-validated in silico models such as Nano Quantitative Structure–Activity Relationships (Nano-QSARs) is that although the volume of data published in the literature is increasing, the data are fragmented in many different publications and are not sufficiently curated for modelling purposes. Moreover, NBMs exhibit high complexity and heterogeneity in their structures, making data collection and curation and QSAR model development more challenging compared to traditional small molecules. The aim of this study was to construct and fully validate a Nano-QSAR model for the prediction of toxicological properties of superparamagnetic iron oxide nanoparticles (SPIONs), focusing on their application as Magnetic Resonance Imaging (MRI) contrast agents for non-invasive stem cell labelling and tracking. To achieve this goal, we first performed an extensive search through the literature for collecting and curating relevant data and we developed a dataset containing both physicochemical and toxicological properties of SPIONs. The data were analysed next, using Automated machine learning (Auto-ML) approaches for optimising the development and validation of nanotoxicity classification QSAR models of SPIONs. Further analysis of relative attribute importances revealed that physicochemical properties such as the size and the magnetic core are the dominant attributes correlated to the toxicity of SPIONs. Our results suggest that as more systematic information from NBM experimental tests becomes available, computational tools could play an important role in supporting the safety-by-design (SbD) concept in regenerative medicine and disease therapeutics.

Graphical abstract: QSAR modeling of the toxicity classification of superparamagnetic iron oxide nanoparticles (SPIONs) in stem-cell monitoring applications: an integrated study from data curation to model development

Supplementary files

Article information

Article type
Paper
Submitted
13 नवम्बर 2019
Accepted
21 जनवरी 2020
First published
03 फरवरी 2020
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2020,10, 5385-5391

QSAR modeling of the toxicity classification of superparamagnetic iron oxide nanoparticles (SPIONs) in stem-cell monitoring applications: an integrated study from data curation to model development

M. I. Kotzabasaki, I. Sotiropoulos and H. Sarimveis, RSC Adv., 2020, 10, 5385 DOI: 10.1039/C9RA09475J

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