OPERA Model Calculation Details: Henry's Law Constant

Structural image of N,N-Dimethyl-2-phenylheptan-1-amine
Chemical Identifiers
Preferred name: N,N-Dimethyl-2-phenylheptan-1-amine
DTXSID: DTXSID90954760
DTXCID: DTXCID301382771
CASRN: 33132-89-7
Molecular weight: 219.372
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
3.39E-04 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
0.522
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
= 0.357 ≤ 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:  8.51E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.10E-04  atm-m3/mole

Structural image of Diphenyl oxide
Diphenyl oxide

 Neighbor: 2
Measured:  5.37E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.75E-04  atm-m3/mole

Structural image of 2-Ethylnaphthalene
2-Ethylnaphthalene

 Neighbor: 3
Measured:  6.03E-03 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 9.33E-04  atm-m3/mole

Structural image of Butyl ether
Butyl ether

 Neighbor: 4
Measured:  6.92E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.50E-04  atm-m3/mole

Structural image of 1-Ethylnaphthalene
1-Ethylnaphthalene

 Neighbor: 5
Measured:  2.34E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.95E-04  atm-m3/mole

Structural image of N,N-Dimethylcyclohexylamine
N,N-Dimethylcyclohexylamine