OPERA Model Calculation Details: Biodeg. Half-Life

Structural image of MSX-2
Chemical Identifiers
Preferred name: MSX-2
DTXSID: DTXSID50434735
DTXCID: DTXCID00385561
CASRN: 261717-18-4
Molecular weight: 394.431
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
4.90 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
0.544
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
= 0.161 < 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:  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: 3
Measured:  3.02 days
Predicted: Five fold cross validation prediction for the neighbor
 3.80  days

Structural image of 3-Ethyltoluene
3-Ethyltoluene

 Neighbor: 4
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: 5
Measured:  6.03 days
Predicted: Five fold cross validation prediction for the neighbor
 3.31  days

Structural image of 2,4-Dimethylheptane
2,4-Dimethylheptane