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: | 117 | |
|---|---|---|
| Name: | (3Z)-2,2,4,6,6-pentamethylhept-3-ene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 123-48-8 | |
| InChi Code: | InChI=1S/C12H24/c1-10(8-11(2,3)4)9-12(5,6)7/h8H,9H2,1-7H3/b10-8- |
Properties
BCF_class: Experimental BCF class (nB - non-bio-accumulative, B - bioaccumulative)
| Value | Source or prediction |
|---|---|
| B |
experimental value |
| B |
Tab1.Model1: Imbalanced model towards nB-compounds (Validation set) |
| B |
Tab1.Model2: Balanced model (Validation set) |
| B |
Tab1.Model3: Imbalanced model towards B-compounds (Validation set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| 3.29 |
experimental value |