Piir, G.; Sild, S.; Maran, U. Classifying bio-concentration factor with random forest algorithm, influence of the bio-accumulative vs. non-bio-accumulative compound ratio to modelling result, and applicability domain for random forest model. SAR QSAR Environ. Res. 2014, 25, 967-981.
Compound
| ID: | 505 | |
|---|---|---|
| Name: | 2,3-dihydro-1H-1,2,4-triazol-3-imine | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 61-82-5 | |
| InChi Code: | InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6) |
Properties
BCF_class: Experimental BCF class (nB - non-bio-accumulative, B - bioaccumulative)
| Value | Source or prediction |
|---|---|
| nB |
experimental value |
| nB |
Tab1.Model1: Imbalanced model towards nB-compounds (Validation set) |
| nB |
Tab1.Model2: Balanced model (Validation set) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Validation set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| 0.116 |
experimental value |