Research Article

QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology

Volume: 2026 Number: 2 October 3, 2026

QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology

Abstract

Nanomaterials, particularly metal-oxide nanoparticles (NPs), are widely used in various technological applications such as electronics, optoelectronics, pharmacy, medicine, cosmetics, and textiles due to their versatile surface functions. These NPs can enter the human body through various routes and may have unforeseen negative effects, requiring further research into their toxicity. Developing safe and green nanomaterials requires understanding the physicochemical factors that govern their properties, which can be challenging to study experimentally. Thus, in silico methods such as Quantitative Structure-Activity Relationship (QSAR) can help reduce the burden of experimental testing while boosting the accuracy of harmful impact prediction. The use of atomic molecular descriptors in combination with other types of descriptors can improve the accuracy and comprehensiveness of QSAR models for metal-oxide nanoparticles. Comparative analysis demonstrated that models based on simpler molecular descriptors offered improved robustness and computational efficiency compared to more complex descriptors used in other studies.

Keywords

Ethical Statement

No conflict of interest was declared in this paper.

Thanks

We want to express our sincere gratitude to Universiti Teknologi MARA (UiTM) for their invaluable support, particularly in providing the necessary software and research equipment that made this study possible.

References

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Details

Primary Language

English

Subjects

Theoretical Quantum Chemistry

Journal Section

Research Article

Publication Date

October 3, 2026

Submission Date

March 6, 2026

Acceptance Date

August 15, 2026

Published in Issue

Year 2026 Volume: 2026 Number: 2

APA
Mohamed Zabidi, Z., Zakaria, N. A., & Nazib Alias, A. (2026). QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology. Journal of the Turkish Chemical Society Section A: Chemistry, 2026(2), 1-11. https://doi.org/10.18596/jotcsa.1898760
AMA
1.Mohamed Zabidi Z, Zakaria NA, Nazib Alias A. QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology. JOTCSA. 2026;2026(2):1-11. doi:10.18596/jotcsa.1898760
Chicago
Mohamed Zabidi, Zubainun, Nurul Aimi Zakaria, and Ahmad Nazib Alias. 2026. “QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology”. Journal of the Turkish Chemical Society Section A: Chemistry 2026 (2): 1-11. https://doi.org/10.18596/jotcsa.1898760.
EndNote
Mohamed Zabidi Z, Zakaria NA, Nazib Alias A (October 1, 2026) QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology. Journal of the Turkish Chemical Society Section A: Chemistry 2026 2 1–11.
IEEE
[1]Z. Mohamed Zabidi, N. A. Zakaria, and A. Nazib Alias, “QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology”, JOTCSA, vol. 2026, no. 2, pp. 1–11, Oct. 2026, doi: 10.18596/jotcsa.1898760.
ISNAD
Mohamed Zabidi, Zubainun - Zakaria, Nurul Aimi - Nazib Alias, Ahmad. “QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology”. Journal of the Turkish Chemical Society Section A: Chemistry 2026/2 (October 1, 2026): 1-11. https://doi.org/10.18596/jotcsa.1898760.
JAMA
1.Mohamed Zabidi Z, Zakaria NA, Nazib Alias A. QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology. JOTCSA. 2026;2026:1–11.
MLA
Mohamed Zabidi, Zubainun, et al. “QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology”. Journal of the Turkish Chemical Society Section A: Chemistry, vol. 2026, no. 2, Oct. 2026, pp. 1-11, doi:10.18596/jotcsa.1898760.
Vancouver
1.Zubainun Mohamed Zabidi, Nurul Aimi Zakaria, Ahmad Nazib Alias. QSAR Modeling of Metal Oxide Nanoparticle Toxicity Based on Atomic Properties and Molecular Topology. JOTCSA. 2026 Oct. 1;2026(2):1-11. doi:10.18596/jotcsa.1898760