OPERA Model Calculation Details: Henry's Law Constant

Structural image of 2-Piperidineethanol, 2-acetate
Chemical Identifiers
Preferred name: 2-Piperidineethanol, 2-acetate
DTXSID: DTXSID401306497
DTXCID: DTXCID101736459
CASRN: 160358-17-8
Molecular weight: 171.24
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
3.09E-09 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
0.509
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:  7.24E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 4.37E-09  atm-m3/mole

Structural image of 2-(2-Butoxyethoxy)ethanol
2-(2-Butoxyethoxy)ethanol

 Neighbor: 2
Measured:  1.62E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.51E-09  atm-m3/mole

Structural image of 4-Nitro-3-methylphenol
4-Nitro-3-methylphenol

 Neighbor: 3
Measured:  4.17E-10 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 7.08E-09  atm-m3/mole

Structural image of 4-Nitrophenol
4-Nitrophenol

 Neighbor: 4
Measured:  5.13E-10 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 3.39E-09  atm-m3/mole

Structural image of p-Hydroxybenzaldehyde
p-Hydroxybenzaldehyde

 Neighbor: 5
Measured:  9.55E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.45E-09  atm-m3/mole

Structural image of 2-Chloro-4-nitroaniline
2-Chloro-4-nitroaniline