OPERA Model Calculation Details: Biodeg. Half-Life

Structural image of Penicillin G ammonium
Chemical Identifiers
Preferred name: Penicillin G ammonium
DTXSID: DTXSID50226293
DTXCID: DTXCID50148784
CASRN: 75333-20-9
Molecular weight: 351.42
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
13.5 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
0.354
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
= 0.242 < 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:  28.8 days
Predicted: Five fold cross validation prediction for the neighbor
 15.5  days

Structural image of 9-Ethyl-9H-fluorene
9-Ethyl-9H-fluorene

 Neighbor: 2
Measured:  22.9 days
Predicted: Five fold cross validation prediction for the neighbor
 83.2  days

Structural image of 1-Methyl phenanthrene
1-Methyl phenanthrene

 Neighbor: 3
Measured:  141 days
Predicted: Five fold cross validation prediction for the neighbor
 120  days

Structural image of 11H-Benzo[a]fluorene
11H-Benzo[a]fluorene

 Neighbor: 4
Measured:  2.00 days
Predicted: Five fold cross validation prediction for the neighbor
 2.75  days

Structural image of 5-Methylindan
5-Methylindan

 Neighbor: 5
Measured:  2.00 days
Predicted: Five fold cross validation prediction for the neighbor
 3.09  days

Structural image of 4-Methylindan
4-Methylindan