OPERA Model Calculation Details: Henry's Law Constant

Structural image of N-Chloro-N-ethylhypochlorous amide
Chemical Identifiers
Preferred name: N-Chloro-N-ethylhypochlorous amide
DTXSID: DTXSID10525234
DTXCID: DTXCID50476039
CASRN: 24948-83-2
Molecular weight: 113.97
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
6.03E-05 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
0.725
Combined applicability domain:  Combined applicability domain from multiple AD measures
Inside training set (
Global AD  Global applicability domain via the leverage approach
= 1) and 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
= 0.532 ≤ 0.6)
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:  4.79E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.16E-05  atm-m3/mole

Structural image of Nitroethane
Nitroethane

 Neighbor: 2
Measured:  8.71E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.63E-05  atm-m3/mole

Structural image of 1-Nitropropane
1-Nitropropane

 Neighbor: 3
Measured:  2.88E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.37E-05  atm-m3/mole

Structural image of Nitromethane
Nitromethane

 Neighbor: 4
Measured:  7.41E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.39E-05  atm-m3/mole

Structural image of Propanal
Propanal

 Neighbor: 5
Measured:  1.15E-04 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 6.76E-05  atm-m3/mole

Structural image of Butyraldehyde
Butyraldehyde