Work

Comment on “Causation or only correlation? Application of causal inference graphs for evaluating causality in nano-QSAR models” by N. Sizochenko, A. Gajewicz, J. Leszczynski and T. Puzyn, Nanoscale , 2016, 8, 7203

Year: 2018

Type: article

Abstract: In this comment we show that the accuracy of a recent nano-QSAR model for toxicity predictions of metal oxide nanoparticles towards bacteria E. coli can be greatly improved. On one hand, the experimental ionization energies of metal atoms could be substituted for the erroneous semi-empirically derived heat of formation values of metal ions as descriptors to construct a more reliable nano-QSAR model based on weighted linear least-squares fittings. On the other hand, if no experimental data is available, a model relying on ionization energy descriptors from quantum chemical calculations could also be used producing exactly the same toxicity values as the experimental model.

Source: Nanoscale

DOI: 10.1039/c8nr02377h

Authors: Domonkos Attila Tasi, József Csontos, Balázs Nagy, Zoltán Kónya, Gyula Tasi

Institutions: University of Szeged, Budapest University of Technology and Economics

Language: English

Topic: Nanoparticles: synthesis and applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: hybrid

OpenAlex ID: W2895976576

FWCI: 0.262

Cites: 15

Cited by: 5

Related to: 10