OPERA Model Calculation Details: Henry's Law Constant

Structural image of 4-Cyclohexene-1,2-diol, 3,6-di-1-piperidinyl-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-
Chemical Identifiers
Preferred name: 4-Cyclohexene-1,2-diol, 3,6-di-1-piperidinyl-, dihydrochloride, (1-alpha,2-beta,3-alpha,6-beta)-
DTXSID: DTXSID50160345
DTXCID: DTXCID8082836
CASRN: 137866-74-1
Molecular weight: 353.33
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
6.92E-10 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
0.271
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
= 0.222 < 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:  4.90E-12 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 7.41E-09  atm-m3/mole

Structural image of Pencycuron
Pencycuron

 Neighbor: 2
Measured:  1.20E-10 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.45E-09  atm-m3/mole

Structural image of Tebuthiuron
Tebuthiuron

 Neighbor: 3
Measured:  2.29E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.23E-07  atm-m3/mole

Structural image of 2,6-Dimethoxyphenol
2,6-Dimethoxyphenol

 Neighbor: 4
Measured:  1.48E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.14E-08  atm-m3/mole

Structural image of Propamocarb
Propamocarb

 Neighbor: 5
Measured:  1.17E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 6.46E-09  atm-m3/mole

Structural image of Methiocarb
Methiocarb