Beilstein J. Nanotechnol.2024,15, 297–309, doi:10.3762/bjnano.15.27
them effectively for regulated use. Although NMs are utilized in therapeutics, their cytotoxicity has attracted great attention. Nanoscale quantitative structure–property relationship (nano-QSPR) models can help in understanding the relationship between NMs and the biological environment and provide
treatment of cancer cells. To achieve this, QSPR modeling was first performed with 18 metal oxide (MeOx) NMs to measure their materials properties using periodic table-based descriptors. The features obtained were later applied for zeta potential calculation (imputation for sparse data) for MeOx NMs that
lack such information. To further clarify the influence of the zeta potential on cell damage, a QSPR model was developed with 132 MeOx NMs to understand the possible mechanisms of cell damage. The results showed that zeta potential, along with seven other descriptors, had the potential to influence
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Figure 1:
Workflow for developing QSPR (model 1) and QSAR (model 2) models.
Beilstein J. Nanotechnol.2017,8, 752–761, doi:10.3762/bjnano.8.78
combinatorial Br and/or Cl dioxin substitution possibilities are present in the environment, the experimental characterization and investigation of sorbent effectiveness is more than difficult. In this work, we have developed a quantitative structure–property relationship (QSPR) model (R2 = 0.998), predicting
the adsorption energy [kcal/mol] for 1,701 PXDDs adsorbed on C60 (PXDD@C60). Based on the QSPR model reported herein, we concluded that the lowest energy PXDD@C60 complexes are those that the World Health Organization (WHO) considers to be less dangerous with respect to the aryl hydrocarbon receptor
(AhR) toxicity mechanism. Therefore, the effectiveness of fullerenes as sorbent agents may be underestimated as sorption could be less effective for toxic congeners than previously believed.
Keywords: brominated; chlorinated; dioxins; fullerenes; QSPR; sorption; Introduction
Dioxin congeners are
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Figure 1:
a) Plot of calculated and predicted values of ΔEads energy. b) Histogram of calculated and predicte...