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: | 422 | |
|---|---|---|
| Name: | 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)-2H-chromen-2-one | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 5836-29-3 | |
| InChi Code: | InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 |
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 |
|---|---|
| 2.241 |
experimental value |