OPERA Model Calculation Details: Henry's Law Constant

Structural image of 2-Chloro-6-methyl-4-{[4-(propan-2-yl)phenyl]methyl}phenol
Chemical Identifiers
Preferred name: 2-Chloro-6-methyl-4-{[4-(propan-2-yl)phenyl]methyl}phenol
DTXSID: DTXSID50562840
DTXCID: DTXCID10513616
CASRN: 85341-70-4
Molecular weight: 274.79
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
3.98E-06 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
0.527
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
= 0.329 ≤ 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:  2.24E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.86E-05  atm-m3/mole

Structural image of 1-Dodecanol
1-Dodecanol

 Neighbor: 2
Measured:  2.95E-06 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.24E-05  atm-m3/mole

Structural image of Cyclododecanol
Cyclododecanol

 Neighbor: 3
Measured:  3.24E-05 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.45E-05  atm-m3/mole

Structural image of 1-Decanol
1-Decanol

 Neighbor: 4
Measured:  1.20E-06 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.01E-07  atm-m3/mole

Structural image of 4-(1,1-Dimethylethyl)phenol
4-(1,1-Dimethylethyl)phenol

 Neighbor: 5
Measured:  2.04E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 7.76E-07  atm-m3/mole

Structural image of 3-Phenyl-1-propanol
3-Phenyl-1-propanol