TEST Model Calculation Details: Vapor Pressure

Structural image of Coronatine
Chemical Identifiers
Preferred name: Coronatine
DTXSID: DTXSID20977826
DTXCID: DTXCID701405161
CASRN: 62251-96-1
Molecular weight: 319.401
Model Results
Model name: TEST_VP
Model source: TEST5.1.3
Property name: Vapor Pressure
Property description: The pressure exerted by a vapor in thermodynamic equilibrium with the liquid phase in a closed system at a given temperature
Experimental value: Experimental value from TEST5.1.3
 N/A
Predicted value: Predicted value from the model
1.46E-09 mmHg
Combined applicability domain:  Combined applicability domain from multiple AD measures
Compound is inside TEST applicability domains
Consensus predictions
Predictions used in consensus prediction
Method Predicted value log10(mmHg)
Hierarchical clustering -7.92
Group contribution -11.0
Nearest neighbor -7.63
Consensus -8.84
Model Performance
Vapor Pressure Model Results Histogram of Vapor Pressure Data
Consensus model statistics
Training (80%) Test (20%)
R2 RMSE MAE Coverage R2 RMSE MAE Coverage
0.97 0.61 0.40 0.98 0.95 0.82 0.50 0.97

Nearest Neighbors from Test Set
Prediction results for nearest neighbors from the test set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.50
Similarity coefficient ≥ 0.5 1.67
*Mean absolute error in log10(mmHg)
Color legend
Color Range*
SC ≥ 0.9
0.8 ≤ SC < 0.9
0.7 ≤ SC < 0.8
0.6 ≤ SC < 0.7
0.6 < SC
*SC = similarity coefficient
Neighbor values in log10(mmHg)
Test chemical
Measured: N/A
Predicted: -8.84
Structural image of Coronatine
Coronatine 		Similarity: 0.78
Measured: -4.69
Predicted: -5.89
Structural image of Pyrethrin I
Pyrethrin I 		Similarity: 0.77
Measured: -6.75
Predicted: -6.92
Structural image of Bifenthrin
Bifenthrin 		Similarity: 0.73
Measured: -3.85
Predicted: -7.02
Structural image of Procymidone
Procymidone 		Similarity: 0.72
Measured: -4.75
Predicted: -7.51
Structural image of Octylbicycloheptenedicarboximide
Octylbicycloheptenedicarboximide 		Similarity: 0.63
Measured: -9.13
Predicted: -8.01
Structural image of Chlorophacinone
Chlorophacinone
Similarity: 0.62
Measured: -9.99
Predicted: -7.38
Structural image of Diphacinone
Diphacinone 		Similarity: 0.60
Measured: -6.52
Predicted: -10.1
Structural image of Bromindigo R
Bromindigo R 		Similarity: 0.60
Measured: -0.385
Predicted: -0.187
Structural image of alpha-Thujone
alpha-Thujone 		Similarity: 0.60
Measured: -5.23
Predicted: -5.65
Structural image of Dieldrin
Dieldrin 		Similarity: 0.59
Measured: -5.00
Predicted: -6.47
Structural image of Benalaxyl
Benalaxyl
Nearest Neighbors from Training Set
Prediction results for nearest neighbors from the training set
Results for entire set vs
results for similar chemicals
Chemicals MAE*
Entire set 0.40
Similarity coefficient ≥ 0.5 0.38
*Mean absolute error in log10(mmHg)
Color legend
Color Range*
SC ≥ 0.9
0.8 ≤ SC < 0.9
0.7 ≤ SC < 0.8
0.6 ≤ SC < 0.7
0.6 < SC
*SC = similarity coefficient
Neighbor values in log10(mmHg)
Test chemical
Measured: N/A
Predicted: -8.84
Structural image of Coronatine
Coronatine 		Similarity: 0.78
Measured: -7.66
Predicted: -8.00
Structural image of Permethrin
Permethrin 		Similarity: 0.78
Measured: -6.40
Predicted: -6.89
Structural image of Pyrethrin II
Pyrethrin II 		Similarity: 0.73
Measured: -8.82
Predicted: -8.69
Structural image of lambda-Cyhalothrin
lambda-Cyhalothrin 		Similarity: 0.69
Measured: -7.70
Predicted: -7.82
Structural image of Indanofan
Indanofan 		Similarity: 0.69
Measured: -7.87
Predicted: -7.99
Structural image of Imiprothrin
Imiprothrin
Similarity: 0.67
Measured: -9.39
Predicted: -9.79
Structural image of (Z)-Flucycloxuron
(Z)-Flucycloxuron 		Similarity: 0.66
Measured: -6.70
Predicted: -6.56
Structural image of Ancymidol
Ancymidol 		Similarity: 0.64
Measured: -10.4
Predicted: -10.1
Structural image of Tralomethrin
Tralomethrin 		Similarity: 0.64
Measured: -8.82
Predicted: -8.37
Structural image of Lenacil
Lenacil 		Similarity: 0.63
Measured: -4.79
Predicted: -6.07
Structural image of Trinexapac-ethyl
Trinexapac-ethyl