Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform
Abstract
:1. Introduction
2. Materials and Methods
2.1. Toxicological Data from Metal Oxide NPs
2.2. Dataset Enrichment with Computational Descriptors
2.3. NanoPharos Database and Data Management
2.4. Model Development, Validation, Read Across and Domain of Applicability
- Gathering of the required descriptors (physicochemical, molecular and atomistic) for each NP.
- Construction of a data matrix including properties and endpoints.
- Development of an initial grouping hypothesis that correlates an endpoint, to different behaviour and reactivity properties. Assignment of the samples to groups.
- Assessment of the applicability of the approach using computational techniques and data gap filling. If no regular pattern emerged, an alternative grouping hypothesis must be proposed.
- If the grouping hypothesis is robust, but adequate data are not available, additional testing should be considered.
- Justification of the method.
3. Results and Discussion
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Conflicts of Interest
References
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Criterion | Result | Assessment |
---|---|---|
R2 > 0.6 | 0.91 | Pass |
Rcvext > 0.5 | 0.904 | Pass |
0.022 | Pass | |
0.002 | Pass | |
0.018 | Pass | |
0.85 < k < 1.15 | 0.994 | Pass |
0.85 < k’ < 1.15 | 1.005 | Pass |
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Papadiamantis, A.G.; Jänes, J.; Voyiatzis, E.; Sikk, L.; Burk, J.; Burk, P.; Tsoumanis, A.; Ha, M.K.; Yoon, T.H.; Valsami-Jones, E.; et al. Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform. Nanomaterials 2020, 10, 2017. https://doi.org/10.3390/nano10102017
Papadiamantis AG, Jänes J, Voyiatzis E, Sikk L, Burk J, Burk P, Tsoumanis A, Ha MK, Yoon TH, Valsami-Jones E, et al. Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform. Nanomaterials. 2020; 10(10):2017. https://doi.org/10.3390/nano10102017
Chicago/Turabian StylePapadiamantis, Anastasios G., Jaak Jänes, Evangelos Voyiatzis, Lauri Sikk, Jaanus Burk, Peeter Burk, Andreas Tsoumanis, My Kieu Ha, Tae Hyun Yoon, Eugenia Valsami-Jones, and et al. 2020. "Predicting Cytotoxicity of Metal Oxide Nanoparticles Using Isalos Analytics Platform" Nanomaterials 10, no. 10: 2017. https://doi.org/10.3390/nano10102017