| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 4419061 | Ecotoxicology and Environmental Safety | 2016 | 5 Pages |
•A predictive model for odor threshold is developed.•The statistical quality of the model is quite good.•Simplified molecular input-line entry system is used to represent molecular structure.•The CORAL software is utilized to build up the model.•The model is built up in accordance with OECD principles.
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.
Graphical abstractFigure optionsDownload full-size imageDownload as PowerPoint slide
