OPERA Model Calculation Details: Henry's Law Constant

Structural image of 3,3'-Methylenebis(5-hydroxybenzenesulphonic) acid
Chemical Identifiers
Preferred name: 3,3'-Methylenebis(5-hydroxybenzenesulphonic) acid
DTXSID: DTXSID90240690
DTXCID: DTXCID20163181
CASRN: 94133-95-6
Molecular weight: 360.35
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
2.45E-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
0.1
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
= 0.099 < 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:  1.74E-08 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 9.55E-09  atm-m3/mole

Structural image of Glycerol
Glycerol

 Neighbor: 2
Measured:  3.24E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 1.17E-09  atm-m3/mole

Structural image of Diflufenican
Diflufenican

 Neighbor: 3
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: 4
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: 5
Measured:  1.02E-13 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 6.76E-10  atm-m3/mole

Structural image of Tribenuron-methyl
Tribenuron-methyl