Odor threshold prediction by means of the Monte Carlo method

Andrey A. Toropov, Alla P. Toropova, Luigi Cappellini, Emilio Benfenati, Enrico Davoli

Research output: Contribution to journalArticlepeer-review

Abstract

A large set of organic compounds (n=906) has been used as a basis to build up a model for the odor threshold (mg/m3). The statistical characteristics of the best model are the following: n=523, r2=0.647, RMSE=1.18 (training set); n=191, r2=0.610, RMSE=1.03, (calibration set); and n=192, r2=0.686, RMSE=1.06 (validation set). A mechanistic interpretation of the model is presented as the lists of statistical promoters of the increase and decrease in the odor threshold.

Original languageEnglish
Pages (from-to)390-394
Number of pages5
JournalEcotoxicology and Environmental Safety
Volume133
DOIs
Publication statusPublished - Nov 1 2016

Keywords

  • CORAL software
  • Monte Carlo method
  • Odor threshold
  • Optimal descriptor
  • QSPR/QSAR

ASJC Scopus subject areas

  • Medicine(all)
  • Pollution
  • Public Health, Environmental and Occupational Health
  • Health, Toxicology and Mutagenesis

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