10967/116 - QDB Compounds

QsarDB Repository

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:652
Name:4-methanesulfonyl-3-methylphenyl methyl methoxy(sulfanylidene)phosphonite
Description:
Labels:Validation
CAS:3761-42-0
InChi Code:InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3

Properties

BCF_class: Experimental BCF class (nB - non-bio-accumulative, B - bioaccumulative)

ValueSource 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

ValueSource or prediction
0.476

experimental value