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: | 807 | |
|---|---|---|
| Name: | methyl 3-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoylsulfamoyl]thiophene-2-carboxylate | |
| Description: | ||
| Labels: | Validation | |
| CAS: | 79277-27-3 | |
| InChi Code: | InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19) |
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 (Validation set) |
| nB |
Tab1.Model2: Balanced model (Validation set) |
| nB |
Tab1.Model3: Imbalanced model towards B-compounds (Validation set) |
logBCF: Experimental logarithmic BCF
| Value | Source or prediction |
|---|---|
| -0.098 |
experimental value |