Evaluating the role of electron-correlation in the external prediction of the toxicity of nitrobenzenes towards Tetrahymena pyriformis
New Journal of Chemistry, ISSN: 1369-9261, Vol: 40, Issue: 3, Page: 2343-2353
2016
- 15Citations
- 9Captures
Metric Options: CountsSelecting the 1-year or 3-year option will change the metrics count to percentiles, illustrating how an article or review compares to other articles or reviews within the selected time period in the same journal. Selecting the 1-year option compares the metrics against other articles/reviews that were also published in the same calendar year. Selecting the 3-year option compares the metrics against other articles/reviews that were also published in the same calendar year plus the two years prior.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Article Description
The role of dynamic interactions between electrons (the electron-correlations) in the prediction of inhibitory growth concentration of alkyl- and halogen-substituted nitrobenzenes against Tetrahymena pyriformis is analyzed through the quantitative structure-activity relationships (QSARs) based on the widely used quantum-chemical descriptors. The advanced semi-empirical and ab initio quantum-mechanical methods are employed for the computation of the descriptors and their electron-correlation contribution. The statistical quality of the proposed QSAR models is assessed through the state-of-the-art external validation parameters via employing an external prediction set of compounds. This study revealed that the models based on the quantum-chemical descriptors incorporating mainly the effect of dynamical electron-correlation are significantly robust and externally predictive, in particular, the models based on the electron-correlation energy are found to be highly reliable. Besides this, the electron-correlation contributions to the orbital energies and to the electrophilicity index are also observed to be significant. The present work emphasizes that the biological activities of chemicals are significantly influenced by the "correlated" motion of electrons in the molecule.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=84960517527&origin=inward; http://dx.doi.org/10.1039/c5nj02552d; http://xlink.rsc.org/?DOI=C5NJ02552D; http://pubs.rsc.org/en/content/articlepdf/2016/NJ/C5NJ02552D; https://xlink.rsc.org/?DOI=C5NJ02552D; https://dx.doi.org/10.1039/c5nj02552d; https://pubs.rsc.org/en/content/articlelanding/2016/nj/c5nj02552d
Royal Society of Chemistry (RSC)
Provide Feedback
Have ideas for a new metric? Would you like to see something else here?Let us know