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: | 252 | |
|---|---|---|
| Name: | 3-[(E)-2-(4-{[6-({4-[(E)-2-(4,8-disulfonaphthalen-2-yl)diazen-1-yl]-3-methylphenyl}amino)-4-[(2-hydroxyethyl)imino]-1,4-dihydro-1,3,5-triazin-2-yl]amino}-2-methylphenyl)diazen-1-yl]naphthalene-1,5-disulfonic acid | |
| Description: | ||
| Labels: | Training | |
| CAS: | 50925-42-3 | |
| InChi Code: | InChI=1S/C39H34N10O13S4/c1-21-15-23(9-11-31(21)48-46-25-17-29-27(35(19-25)65(57,58)59)5-3-7-33(29)63(51,52)53)41-38-43-37(40-13-14-50)44-39(45-38)42-24-10-12-32(22(2)16-24)49-47-26-18-30-28(36(20-26)66(60,61)62)6-4-8-34(30)64(54,55)56/h3-12,15-20,50H,13-14H2,1-2H3,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H3,40,41,42,43,44,45)/b48-46+,49-47+ |
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) |
| 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 |
|---|---|
| 0.498 |
experimental value |