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: | 410 | |
|---|---|---|
| Name: | 2-bromo-2-nitropropane-1,3-diol | |
| Description: | ||
| Labels: | Training | |
| CAS: | 52-51-7 | |
| InChi Code: | InChI=1S/C3H6BrNO4/c4-3(1-6,2-7)5(8)9/h6-7H,1-2H2 |
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 (Training set) |
| nB |
Tab1.Model1: Imbalanced model towards nB-compounds (Out of bag set) |
| nB |
Tab1.Model2: Balanced model (Training set) |
| nB |
Tab1.Model2: Balanced model (Out of bag set) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Training set) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Out of bag set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| -0.553 |
experimental value |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID8024652 | US EPA CompTox Dashboard |