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: | 309 | |
|---|---|---|
| Name: | 2,6-dibromo-4-{[(2,4-dinitrophenoxy)amino]methylidene}cyclohexa-2,5-dien-1-one | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 13181-17-4 | |
| InChi Code: | InChI=1S/C13H7Br2N3O6/c14-9-3-7(4-10(15)13(9)19)6-16-24-12-2-1-8(17(20)21)5-11(12)18(22)23/h1-6,16H |
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) |
| B |
Tab1.Model3: Imbalanced model towards B-compounds (Validation set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| 1.996 |
experimental value |