TEST Model Calculation Details: Vapor Pressure

Structural image of Decursinol
Chemical Identifiers
Preferred name: Decursinol
DTXSID: DTXSID70178008
DTXCID: DTXCID60100499
CASRN: 23458-02-8
Molecular weight: 246.262
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
7.51E-08 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 N/A
Group contribution -7.39
Nearest neighbor -6.86
Consensus -7.12
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 0.89
*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: -7.12
Structural image of Decursinol
Decursinol 		Similarity: 0.68
Measured: -12.0
Predicted: -12.1
Structural image of Flocoumafen
Flocoumafen 		Similarity: 0.56
Measured: -7.59
Predicted: -7.26
Structural image of Fenazaquin
Fenazaquin 		Similarity: 0.54
Measured: -4.85
Predicted: -6.70
Structural image of Chlomethoxyfen
Chlomethoxyfen 		Similarity: 0.53
Measured: -7.23
Predicted: -9.11
Structural image of Quizalofop-tefuryl
Quizalofop-tefuryl 		Similarity: 0.53
Measured: -8.13
Predicted: -8.48
Structural image of Dimethomorph
Dimethomorph
Similarity: 0.52
Measured: -9.06
Predicted: -9.32
Structural image of Alizarin
Alizarin 		Similarity: 0.51
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 0.94
*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: -7.12
Structural image of Decursinol
Decursinol 		Similarity: 0.69
Measured: -3.01
Predicted: -2.31
Structural image of Coumarin
Coumarin 		Similarity: 0.57
Measured: -7.40
Predicted: -6.85
Structural image of Cloquintocet-mexyl
Cloquintocet-mexyl 		Similarity: 0.56
Measured: -10.2
Predicted: -7.88
Structural image of 9,10-Anthracenedione, 2-methoxy-
9,10-Anthracenedione, 2-methoxy- 		Similarity: 0.55
Measured: -11.0
Predicted: -9.72
Structural image of 9,10-Anthracenedione, 1-[(2-hydroxyethyl...
9,10-Anthracenedione, 1-[(2-hydroxyethyl... 		Similarity: 0.55
Measured: -5.46
Predicted: -6.25
Structural image of (+-)-Diclofop-methyl
(+-)-Diclofop-methyl
Similarity: 0.55
Measured: -6.82
Predicted: -6.50
Structural image of Quinoxyfen
Quinoxyfen 		Similarity: 0.54
Measured: -6.56
Predicted: -7.69
Structural image of 9,10-Anthracenedione, 1-methoxy-
9,10-Anthracenedione, 1-methoxy- 		Similarity: 0.53
Measured: -6.76
Predicted: -6.94
Structural image of Napropamide
Napropamide 		Similarity: 0.53
Measured: -8.23
Predicted: -7.52
Structural image of Halfenprox
Halfenprox 		Similarity: 0.53
Measured: -10.2
Predicted: -8.70
Structural image of 2-Hydroxyanthraquinone
2-Hydroxyanthraquinone