OPERA Model Calculation Details: Biodeg. Half-Life

Structural image of 1,6-Hexanediamine
Chemical Identifiers
Preferred name: 1,6-Hexanediamine
DTXSID: DTXSID5024922
DTXCID: DTXCID604922
CASRN: 124-09-4
Molecular weight: 116.208
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
6.31 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
0.626
Combined applicability domain:  Combined applicability domain from multiple AD measures
Outside training set (
Global AD  Global applicability domain via the leverage approach
= 0) but fair local representation (0.4 ≤
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
= 0.467 ≤ 0.6)
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:  15.1 days
Predicted: Five fold cross validation prediction for the neighbor
 3.09  days

Structural image of Ethylcyclopentane
Ethylcyclopentane

 Neighbor: 2
Measured:  7.94 days
Predicted: Five fold cross validation prediction for the neighbor
 4.27  days

Structural image of Ethylbenzene
Ethylbenzene

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

Structural image of Methylcyclopentane
Methylcyclopentane

 Neighbor: 4
Measured:  3.98 days
Predicted: Five fold cross validation prediction for the neighbor
 4.07  days

Structural image of Propylbenzene
Propylbenzene

 Neighbor: 5
Measured:  3.98 days
Predicted: Five fold cross validation prediction for the neighbor
 4.90  days

Structural image of 1,3-Dimethylcyclopentane
1,3-Dimethylcyclopentane