TEST5.1.3 results for DTXCID9031513 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: Tolycaine
DTXSID: DTXSID8057724
DTXCID: DTXCID9031513
CASRN: 3686-58-6
Molecular weight: 278.352

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
3.46E-08 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-7.31
Group contribution	-7.73
Nearest neighbor	-7.34
Consensus	-7.46

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	1.00

*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: -7.46 Tolycaine	Similarity: 0.80 Measured: -5.00 Predicted: -6.47 Benalaxyl	Similarity: 0.72 Measured: -8.13 Predicted: -8.48 Dimethomorph	Similarity: 0.72 Measured: -4.50 Predicted: -5.12 Metolachlor	Similarity: 0.66 Measured: -5.62 Predicted: -7.25 Diflumetorim	Similarity: 0.65 Measured: -6.82 Predicted: -6.97 Carboxin
Similarity: 0.65 Measured: -4.75 Predicted: -7.51 Octylbicycloheptenedicarboximide	Similarity: 0.64 Measured: -10.3 Predicted: -9.71 C.I. Disperse Yellow 3	Similarity: 0.64 Measured: -7.53 Predicted: -7.54 Furathiocarb	Similarity: 0.63 Measured: -9.41 Predicted: -9.97 Tribenuron-methyl	Similarity: 0.63 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl

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	0.53

*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: -7.46 Tolycaine	Similarity: 0.80 Measured: -6.76 Predicted: -6.94 Napropamide	Similarity: 0.78 Measured: -8.41 Predicted: -8.61 Chloroxuron	Similarity: 0.77 Measured: -6.85 Predicted: -6.55 Di(2-ethylhexyl) phthalate	Similarity: 0.77 Measured: -4.85 Predicted: -5.75 Dihexyl phthalate	Similarity: 0.77 Measured: -4.70 Predicted: -4.58 Dibutyl 1,2-benzenedicarboxylate
Similarity: 0.77 Measured: -4.61 Predicted: -5.34 Metalaxyl-M	Similarity: 0.76 Measured: -5.32 Predicted: -5.30 Butyl cyclohexyl phthalate	Similarity: 0.76 Measured: -5.08 Predicted: -5.37 Benzyl butyl phthalate	Similarity: 0.76 Measured: -3.18 Predicted: -4.63 Butam	Similarity: 0.75 Measured: -5.26 Predicted: -6.38 Diisooctyl phthalate