OPERA Model Calculation Details: Biodeg. Half-Life

Structural image of AC1L8NN4
Chemical Identifiers
Preferred name: AC1L8NN4
DTXSID: DTXSID60330451
DTXCID: DTXCID70281546
CASRN: 69432-84-4
Molecular weight: 794.99
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
170 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
0.462
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
= 0.094 < 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:  224 days
Predicted: Five fold cross validation prediction for the neighbor
 148  days

Structural image of Benzo[a]pyrene
Benzo[a]pyrene

 Neighbor: 3
Measured:  355 days
Predicted: Five fold cross validation prediction for the neighbor
 155  days

Structural image of Benzo[k]fluoranthene
Benzo[k]fluoranthene

 Neighbor: 4
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: 5
Measured:  331 days
Predicted: Five fold cross validation prediction for the neighbor
 447  days

Structural image of Indeno[1,2,3-cd]pyrene
Indeno[1,2,3-cd]pyrene