TEST5.1.3 results for DTXCID20132892 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of Acetamide, N-(1-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)-3-azetidinyl)-N-methyl-

Chemical Identifiers

Preferred name: Acetamide, N-(1-(10,11-dihydro-5H-dibenzo(a,d)cyclohepten-5-yl)-3-azetidinyl)-N-methyl-
DTXSID: DTXSID60210401
DTXCID: DTXCID20132892
CASRN: 61450-45-1
Molecular weight: 320.436

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
4.16E-09 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-8.25
Group contribution	-9.36
Nearest neighbor	-7.53
Consensus	-8.38

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	1.13

*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: -8.38 Acetamide, N-(1-(10,11-dihydro-5H-dibenz...	Similarity: 0.65 Measured: -5.00 Predicted: -6.47 Benalaxyl	Similarity: 0.64 Measured: -8.13 Predicted: -8.48 Dimethomorph	Similarity: 0.60 Measured: -8.82 Predicted: -8.89 Es-fenvalerate	Similarity: 0.59 Measured: -9.13 Predicted: -8.01 Chlorophacinone	Similarity: 0.59 Measured: -7.59 Predicted: -7.26 Fenazaquin
Similarity: 0.58 Measured: -12.0 Predicted: -12.1 Flocoumafen	Similarity: 0.58 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.58 Measured: -9.99 Predicted: -7.38 Diphacinone	Similarity: 0.56 Measured: -4.50 Predicted: -5.12 Metolachlor	Similarity: 0.55 Measured: -4.75 Predicted: -7.51 Octylbicycloheptenedicarboximide

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	0.73

*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: -8.38 Acetamide, N-(1-(10,11-dihydro-5H-dibenz...	Similarity: 0.72 Measured: -9.12 Predicted: -9.59 3,6-Diacetylmorphine	Similarity: 0.67 Measured: -6.76 Predicted: -6.94 Napropamide	Similarity: 0.66 Measured: -6.72 Predicted: -5.66 Cocaine	Similarity: 0.66 Measured: -7.52 Predicted: -5.80 Diphenamid	Similarity: 0.63 Measured: -3.89 Predicted: -4.46 Fenpropidin
Similarity: 0.60 Measured: -5.54 Predicted: -5.85 Butachlor	Similarity: 0.60 Measured: -8.41 Predicted: -8.61 Chloroxuron	Similarity: 0.60 Measured: -3.18 Predicted: -4.63 Butam	Similarity: 0.59 Measured: -7.37 Predicted: -8.19 3-Methylcholanthrene	Similarity: 0.59 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl