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:179
Name:tris(prop-2-en-1-yl) phosphate
Description:
Labels:Training
CAS:1623-19-4
InChi Code:InChI=1S/C9H15O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-6H,1-3,7-9H2

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 (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

ValueSource or prediction
-0.09

experimental value