OPERA Model Calculation Details: Biodeg. Half-Life

Structural image of {2-[{[1-(1-{3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl}-1H-1,2,4-triazol-4-ium-4-yl)ethoxy]carbonyl}(methyl)amino]pyridin-3-yl}methyl N-methylglycinate chloride
Chemical Identifiers
Preferred name: {2-[{[1-(1-{3-[4-(4-Cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl}-1H-1,2,4-triazol-4-ium-4-yl)ethoxy]carbonyl}(methyl)amino]pyridin-3-yl}methyl N-methylglycinate chloride
DTXSID: DTXSID60955486
DTXCID: DTXCID801383479
CASRN: 338990-84-4
Molecular weight: 753.22
Model Results
Model name: OPERA_BioDeg
Model source: OPERA2.8
Property name: Biodeg. Half-Life
Property description: Biodegradation half-life for compounds containing only carbon and hydrogen
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
5.37 days
Confidence level:  Confidence level is calculated from the accuracy of the predictions of the five nearest neighbors weighted by their distance to the query chemical
0.449
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) and poor local representation (
Local AD index Local applicability domain index is relative to the similarity of the query chemical to its five nearest neighbors from the training set
= 0.152 < 0.4)
Model Performance
Biodeg. Half-Life Model Results Histogram of Biodeg. Half-Life Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.88 0.26 0.89 0.25 0.75 0.38

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  3.02 days
Predicted: Five fold cross validation prediction for the neighbor
 3.72  days

Structural image of 2-Propyltoluene
2-Propyltoluene

 Neighbor: 2
Measured:  3.02 days
Predicted: Five fold cross validation prediction for the neighbor
 3.80  days

Structural image of 3-Ethyltoluene
3-Ethyltoluene

 Neighbor: 3
Measured:  3.98 days
Predicted: Five fold cross validation prediction for the neighbor
 3.47  days

Structural image of 1,3-Dimethyl-4-ethylbenzene
1,3-Dimethyl-4-ethylbenzene

 Neighbor: 4
Measured:  41.7 days
Predicted: Five fold cross validation prediction for the neighbor
 158  days

Structural image of Squalane
Squalane

 Neighbor: 5
Measured:  3.02 days
Predicted: Five fold cross validation prediction for the neighbor
 3.89  days

Structural image of 2-Ethyl-p-xylene
2-Ethyl-p-xylene