OPERA Model Calculation Details: Henry's Law Constant

Structural image of 1-(ethoxycarbonylmethyl)-2-piperidone
Chemical Identifiers
Preferred name: 1-(ethoxycarbonylmethyl)-2-piperidone
DTXSID: DTXSID50444314
DTXCID: DTXCID50395135
CASRN: 22875-63-4
Molecular weight: 185.223
Model Results
Model name: OPERA_HL
Model source: OPERA2.8
Property name: Henry's Law Constant
Property description: Henry's law volatility constant (Hv). A common way to define a Hv is dividing the partial pressure by the aqueous-phase concentration
Experimental value: Experimental value from OPERA2.8
 N/A
Predicted value: Predicted value from the model
2.95E-07 atm-m3/mole
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
0.262
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) but 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
= 0.322 ≤ 0.4)
Model Performance
Henry's Law Constant Model Results Histogram of Henry's Law Constant Data
Weighted kNN model statistics
Training (75%) 5-fold CV (75%) Test (25%)
R2 RMSE Q2 RMSE R2 RMSE
0.84 1.91 0.84 1.96 0.85 1.82

Model summary in QSAR Model Reporting Format (QMRF)
Nearest Neighbors from Model Knowledge Base
Neighbor: 1
Measured:  1.32E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.75E-08  atm-m3/mole

Structural image of 2,3-Butanedione
2,3-Butanedione

 Neighbor: 2
Measured:  8.13E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 4.27E-09  atm-m3/mole

Structural image of Dimethenamid
Dimethenamid

 Neighbor: 3
Measured:  1.82E-06 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.86E-08  atm-m3/mole

Structural image of Dibutyl 1,2-benzenedicarboxylate
Dibutyl 1,2-benzenedicarboxylate

 Neighbor: 4
Measured:  1.74E-10 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.25E-09  atm-m3/mole

Structural image of Fosthiazate
Fosthiazate

 Neighbor: 5
Measured:  5.50E-06 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.48E-04  atm-m3/mole

Structural image of 2-Butoxyethyl acetate
2-Butoxyethyl acetate