TEST5.1.3 results for DTXCID10119076 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of Benzo(b)naphtho(2,1-d)thiophene, 5-methyl-

Chemical Identifiers

Preferred name: Benzo(b)naphtho(2,1-d)thiophene, 5-methyl-
DTXSID: DTXSID70196585
DTXCID: DTXCID10119076
CASRN: 4567-49-1
Molecular weight: 248.34

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
N/A
1.56E-07 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-7.50
Group contribution	-7.28
Nearest neighbor	-5.64
Consensus	-6.81

Model Performance

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	0.57

*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: -6.81 Benzo(b)naphtho(2,1-d)thiophene, 5-methy...	Similarity: 0.78 Measured: -8.32 Predicted: -7.47 Mefenacet	Similarity: 0.66 Measured: -6.68 Predicted: -7.96 Benz(a)anthracene	Similarity: 0.66 Measured: -3.87 Predicted: -4.19 Acridine	Similarity: 0.66 Measured: -8.21 Predicted: -7.95 Chrysene	Similarity: 0.64 Measured: -8.24 Predicted: -8.15 Benzo[e]pyrene
Similarity: 0.63 Measured: -9.85 Predicted: -9.00 Anthracene, 9,10-diphenyl-	Similarity: 0.62 Measured: -6.68 Predicted: -6.27 Thenylchlor	Similarity: 0.60 Measured: -3.66 Predicted: -4.97 9-Ethylcarbazole	Similarity: 0.59 Measured: -7.40 Predicted: -7.46 2,3,4,6-Tetrachlorodibenzofuran	Similarity: 0.59 Measured: -6.19 Predicted: -5.96 2-tert-Butylanthracene

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	0.82

*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: -6.81 Benzo(b)naphtho(2,1-d)thiophene, 5-methy...	Similarity: 0.99 Measured: -6.94 Predicted: -6.71 Benzo[b]naphtho[2,1-d]thiophene	Similarity: 0.89 Measured: -3.69 Predicted: -3.61 Dibenzothiophene	Similarity: 0.77 Measured: -6.30 Predicted: -7.97 Benzo(b)fluoranthene	Similarity: 0.76 Measured: -9.02 Predicted: -7.73 Benzo[k]fluoranthene	Similarity: 0.74 Measured: -7.37 Predicted: -8.19 3-Methylcholanthrene
Similarity: 0.73 Measured: -5.04 Predicted: -6.43 Fluoranthene	Similarity: 0.70 Measured: -10.0 Predicted: -9.13 Dibenz[a,c]anthracene	Similarity: 0.69 Measured: -9.02 Predicted: -9.25 Dibenz[a,h]anthracene	Similarity: 0.69 Measured: -6.61 Predicted: -5.95 11H-Benzo[a]fluorene	Similarity: 0.68 Measured: -7.26 Predicted: -6.27 11H-Benzo[b]fluorene