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: | 502 | |
|---|---|---|
| Name: | 1-methyl-3-(propan-2-yl)benzene | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 535-77-3 | |
| InChi Code: | InChI=1S/C10H14/c1-8(2)10-6-4-5-9(3)7-10/h4-8H,1-3H3 |
Properties
BCF_class: Experimental BCF class (nB - non-bio-accumulative, B - bioaccumulative)
| Value | Source or prediction |
|---|---|
| nB |
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 |
|---|---|
| 2.772 |
experimental value |
Links to External Resources
| Link | Resource description |
|---|---|
| DTXSID2060206 | US EPA CompTox Dashboard |