CORAL: Models of toxicity of binary mixtures

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

Research output: Contribution to journalArticlepeer-review

Abstract

Quantitative structure-activity relationships (QSAR) for toxicity of binary mixtures (expressed as pEC50 (i.e. log[1/EC50], logarithm of the inverse of the effective concentration required to bring about a 50% decrease in light emission), for Photobacterium phosphoreum) have been developed. The simplified molecular input-line entry system (SMILES) was used as the representation of the molecular structure of components of binary mixtures. Using the Monte Carlo technique the SMILES-based optimal descriptors were calculated. One-variable correlations between the optimal descriptors and toxicity of the binary mixtures were analyzed to develop a predictive model. Six random splits of the data into sub-training, calibration, and test sets were tested. A satisfactory statistical quality of the model was achieved for each above-mentioned split.

Original languageEnglish
Pages (from-to)39-43
Number of pages5
JournalChemometrics and Intelligent Laboratory Systems
Volume119
DOIs
Publication statusPublished - Oct 1 2012

Keywords

  • Binary mixture
  • CORAL software
  • QSAR
  • Toxicity

ASJC Scopus subject areas

  • Analytical Chemistry
  • Computer Science Applications
  • Software
  • Process Chemistry and Technology
  • Spectroscopy

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