Jump to main content
Jump to site search

Issue 12, 2013
Previous Article Next Article

Development of structure–activity relationship for metal oxide nanoparticles

Author affiliations

Abstract

Nanomaterial structure–activity relationships (nano-SARs) for metal oxide nanoparticles (NPs) toxicity were investigated using metrics based on dose–response analysis and consensus self-organizing map clustering. The NP cellular toxicity dataset included toxicity profiles consisting of seven different assays for human bronchial epithelial (BEAS-2B) and murine myeloid (RAW 264.7) cells, over a concentration range of 0.39–100 mg L−1 and exposure time up to 24 h, for twenty-four different metal oxide NPs. Various nano-SAR building models were evaluated, based on an initial pool of thirty NP descriptors. The conduction band energy and ionic index (often correlated with the hydration enthalpy) were identified as suitable NP descriptors that are consistent with suggested toxicity mechanisms for metal oxide NPs and metal ions. The best performing nano-SAR with the above two descriptors, built with support vector machine (SVM) model and of validated robustness, had a balanced classification accuracy of ∼94%. An applicability domain for the present data was established with a reasonable confidence level of 80%. Given the potential role of nano-SARs in decision making, regarding the environmental impact of NPs, the class probabilities provided by the SVM nano-SAR enabled the construction of decision boundaries with respect to toxicity classification under different acceptance levels of false negative relative to false positive predictions.

Graphical abstract: Development of structure–activity relationship for metal oxide nanoparticles

Back to tab navigation

Supplementary files

Publication details

The article was received on 28 Mar 2013, accepted on 03 May 2013 and first published on 09 May 2013


Article type: Paper
DOI: 10.1039/C3NR01533E
Citation: Nanoscale, 2013,5, 5644-5653
  •   Request permissions

    Development of structure–activity relationship for metal oxide nanoparticles

    R. Liu, H. Y. Zhang, Z. X. Ji, R. Rallo, T. Xia, C. H. Chang, A. Nel and Y. Cohen, Nanoscale, 2013, 5, 5644
    DOI: 10.1039/C3NR01533E

Search articles by author

Spotlight

Advertisements