OPERA Model Calculation Details: Biodeg. Half-Life

Structural image of Cyclotriveratrylene
Chemical Identifiers
Preferred name: Cyclotriveratrylene
DTXSID: DTXSID40297912
DTXCID: DTXCID10249049
CASRN: 1180-60-5
Molecular weight: 450.531
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
26.3 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
0.426
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
= 0.184 < 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:  41.7 days
Predicted: Five fold cross validation prediction for the neighbor
 158  days

Structural image of Squalane
Squalane

 Neighbor: 2
Measured:  41.7 days
Predicted: Five fold cross validation prediction for the neighbor
 10.7  days

Structural image of Norphytane
Norphytane

 Neighbor: 3
Measured:  12.9 days
Predicted: Five fold cross validation prediction for the neighbor
 3.89  days

Structural image of Tetradeca-1,13-diene
Tetradeca-1,13-diene

 Neighbor: 4
Measured:  5.01 days
Predicted: Five fold cross validation prediction for the neighbor
 3.63  days

Structural image of 3-Methyloctane
3-Methyloctane

 Neighbor: 5
Measured:  100 days
Predicted: Five fold cross validation prediction for the neighbor
 123  days

Structural image of Hexacosane
Hexacosane