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: | 261 | |
|---|---|---|
| Name: | 2-amino-5-(4-amino-3-chloro-5-sulfophenyl)-3-chlorobenzene-1-sulfonic acid | |
| Description: | ||
| Labels: | Training | |
| CAS: | 123251-96-7 | |
| InChi Code: | InChI=1S/C12H10Cl2N2O6S2/c13-7-1-5(3-9(11(7)15)23(17,18)19)6-2-8(14)12(16)10(4-6)24(20,21)22/h1-4H,15-16H2,(H,17,18,19)(H,20,21,22) |
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 |
|---|---|
| -0.398 |
experimental value |