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 language | English |
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Pages (from-to) | 390-394 |
Number of pages | 5 |
Journal | Ecotoxicology and Environmental Safety |
Volume | 133 |
DOIs | |
Publication status | Published - 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