Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

Andrey A. Toropov, Alla P. Toropova, Emilio Benfenati, Giuseppina Gini, Tomasz Puzyn, Danuta Leszczynska, Jerzy Leszczynski

Research output: Contribution to journalArticlepeer-review

Abstract

Convenient to apply and available on the Internet software CORAL (http://www.insilico.eu/CORAL) has been used to build up quantitative structure-activity relationships (QSAR) for prediction of cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli (minus logarithm of concentration for 50% effect pEC50). In this study six random splits of the data into the training and test set were examined. It has been shown that the CORAL provides a reliable tool that could be used to build up a QSAR of the pEC50.

Original languageEnglish
Pages (from-to)1098-1102
Number of pages5
JournalChemosphere
Volume89
Issue number9
DOIs
Publication statusPublished - Nov 2012

Keywords

  • CORAL software
  • Cytotoxicity to bacterium Escherichia coli
  • Metal oxide nanoparticle
  • QSAR

ASJC Scopus subject areas

  • Environmental Chemistry
  • Chemistry(all)

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