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: | 663 | |
|---|---|---|
| Name: | 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-4-methyl-7-(1-methylethyl)-4,7-Ethano-1H-isoindole-1,3(2H)-dione | |
| Description: | ||
| Labels: | Training | |
| CAS: | 13358-11-7 | |
| InChi Code: | InChI=1S/C22H35NO2/c1-6-8-9-16(7-2)14-23-19(24)17-18(20(23)25)22(15(3)4)12-10-21(17,5)11-13-22/h10,12,15-18H,6-9,11,13-14H2,1-5H3 |
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 (Training set) |
| nB |
Tab1.Model1: Imbalanced model towards nB-compounds (Out of bag set) |
| B |
Tab1.Model2: Balanced model (Training set) |
| B |
Tab1.Model2: Balanced model (Out of bag set) |
| B |
Tab1.Model3: Imbalanced model towards B-compounds (Training set) |
| B |
Tab1.Model3: Imbalanced model towards B-compounds (Out of bag set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| 3.158 |
experimental value |