TEST5.1.3 results for DTXCID8091083 for TEST

TEST Model Calculation Details: Vapor Pressure

Chemical Identifiers

Preferred name: Ezatiostat
DTXSID: DTXSID40168592
DTXCID: DTXCID8091083
CASRN: 168682-53-9
Molecular weight: 529.65

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
3.22E-12 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	-8.76
Group contribution	-18.8
Nearest neighbor	-6.87
Consensus	-11.5

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	0.95

*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: -11.5 Ezatiostat	Similarity: 0.77 Measured: -7.23 Predicted: -9.11 Quizalofop-tefuryl	Similarity: 0.77 Measured: -5.00 Predicted: -6.47 Benalaxyl	Similarity: 0.76 Measured: -8.82 Predicted: -8.89 Es-fenvalerate	Similarity: 0.72 Measured: -12.0 Predicted: -12.1 Flocoumafen	Similarity: 0.71 Measured: -8.13 Predicted: -8.48 Dimethomorph
Similarity: 0.69 Measured: -9.13 Predicted: -8.01 Chlorophacinone	Similarity: 0.68 Measured: -9.99 Predicted: -7.38 Diphacinone	Similarity: 0.67 Measured: -6.75 Predicted: -6.92 Bifenthrin	Similarity: 0.67 Measured: -5.62 Predicted: -7.25 Diflumetorim	Similarity: 0.64 Measured: -6.82 Predicted: -6.97 Carboxin

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	0.70

*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: -11.5 Ezatiostat	Similarity: 0.77 Measured: -8.06 Predicted: -9.00 Flucythrinate	Similarity: 0.77 Measured: -6.28 Predicted: -7.13 Diisodecyl phthalate	Similarity: 0.76 Measured: -6.27 Predicted: -6.72 Diisononyl phthalate	Similarity: 0.75 Measured: -6.85 Predicted: -6.55 Di(2-ethylhexyl) phthalate	Similarity: 0.75 Measured: -5.26 Predicted: -6.38 Diisooctyl phthalate
Similarity: 0.75 Measured: -7.00 Predicted: -6.40 Di-n-octyl phthalate	Similarity: 0.74 Measured: -8.22 Predicted: -7.58 Fenoxycarb	Similarity: 0.74 Measured: -7.40 Predicted: -6.85 Cloquintocet-mexyl	Similarity: 0.73 Measured: -5.46 Predicted: -6.25 (+-)-Diclofop-methyl	Similarity: 0.73 Measured: -8.23 Predicted: -7.52 Halfenprox