Quasi-SMILES as a tool to utilize eclectic data for predicting the behavior of nanomaterials

Alla P. Toropova, Andrey A. Toropov, Serena Manganelli, Caterina Leone, Diego Baderna, Emilio Benfenati, Roberto Fanelli

Research output: Contribution to journalArticlepeer-review

Abstract

Nowadays, nanomaterials are often considered a scientific hit. However, despite the immense advantages of nanomaterials, there are studies, which have shown that these materials can also harmfully impact both human health and the environment. A preliminary evaluation of the hazards related to nanomaterials can be performed using predictive models. The aim of the present study is building up a single QSAR model for predicting cytotoxicity of metal oxide nanoparticles on (i) Escherichia coli (E. coli) and (ii) human keratinocyte cell line (HaCaT) based on the representation of the available eclectic data, encoded into quasi-SMILES. Quasi-SMILES are an analog and an attractive alternative of traditional simplified molecular input-line entry systems (SMILES). In contrast to traditional SMILES quasi-SMILES are a tool to represent not only molecular structures, but also different conditions, such as physicochemical properties and experimental conditions. The statistical quality of the models is average correlation coefficient (r2) and root mean squared error (RMSE) for the training set 0.79 and 0.216; the average r2 and RMSE for validation set are 0.90 and 0.247, respectively.

Original languageEnglish
Pages (from-to)60-64
Number of pages5
JournalNanoImpact
Volume1
DOIs
Publication statusPublished - Jan 1 2016

Keywords

  • Cytotoxicity
  • Escherichia coli
  • HaCaT
  • Nano-QSAR
  • Nanoparticles
  • Quasi-SMILES

ASJC Scopus subject areas

  • Safety, Risk, Reliability and Quality
  • Materials Science (miscellaneous)
  • Public Health, Environmental and Occupational Health
  • Safety Research

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