OPERA Model Calculation Details: Henry's Law Constant

Structural image of N-[(Decylsulfanyl)methyl]-N,N-bis(2-hydroxyethyl)dodecan-1-aminium chloride
Chemical Identifiers
Preferred name: N-[(Decylsulfanyl)methyl]-N,N-bis(2-hydroxyethyl)dodecan-1-aminium chloride
DTXSID: DTXSID301000094
DTXCID: DTXCID301427062
CASRN: 78865-90-4
Molecular weight: 496.28
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
2.34E-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
0.1
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
= 0.085 < 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
 7.59E-10  atm-m3/mole

Structural image of Benomyl
Benomyl

 Neighbor: 2
Measured:  1.55E-11 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 4.07E-08  atm-m3/mole

Structural image of Ancymidol
Ancymidol

 Neighbor: 3
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: 4
Measured:  4.37E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 6.03E-08  atm-m3/mole

Structural image of Dioctyl hexanedioate
Dioctyl hexanedioate

 Neighbor: 5
Measured:  1.41E-06 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.14E-08  atm-m3/mole

Structural image of 4,6-Dinitro-o-cresol
4,6-Dinitro-o-cresol