OPERA Model Calculation Details: Henry's Law Constant

Structural image of 1-Methyl-2,3,4,9-tetrahydro-7H-pyrido[3,4-b]indol-7-one--hydrogen chloride (1/1)
Chemical Identifiers
Preferred name: 1-Methyl-2,3,4,9-tetrahydro-7H-pyrido[3,4-b]indol-7-one--hydrogen chloride (1/1)
DTXSID: DTXSID50975693
DTXCID: DTXCID201403089
CASRN: 6028-07-5
Molecular weight: 236.7
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
7.08E-05 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
= 0.187 < 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:  5.89E-07 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.57E-03  atm-m3/mole

Structural image of Benzo[k]fluoranthene
Benzo[k]fluoranthene

 Neighbor: 2
Measured:  0.0102 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 4.90E-03  atm-m3/mole

Structural image of Hexachloro-1,3-butadiene
Hexachloro-1,3-butadiene

 Neighbor: 3
Measured:  0.0269 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 7.94E-04  atm-m3/mole

Structural image of Hexachlorocyclopentadiene
Hexachlorocyclopentadiene

 Neighbor: 4
Measured:  3.09E-09 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 5.50E-09  atm-m3/mole

Structural image of Iprodione
Iprodione

 Neighbor: 5
Measured:  0.0263 atm-m3/mole
Predicted: Five fold cross validation prediction for the neighbor
 2.00E-03  atm-m3/mole

Structural image of Terpinolene
Terpinolene