TEST5.1.3 results for DTXCID80641076 for TEST

TEST Model Calculation Details: Vapor Pressure

Structural image of 3'-Chloro-5-fluoro-5'-methyl[1,1'-biphenyl]-2-carboxylic acid

Chemical Identifiers

Preferred name: 3'-Chloro-5-fluoro-5'-methyl[1,1'-biphenyl]-2-carboxylic acid
DTXSID: DTXSID80690327
DTXCID: DTXCID80641076
CASRN: 1261908-15-9
Molecular weight: 264.68

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
6.00E-07 mmHg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(mmHg)
Hierarchical clustering	N/A
Group contribution	-6.62
Nearest neighbor	-5.82
Consensus	-6.22

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	1.11

*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: -6.22 3'-Chloro-5-fluoro-5'-methyl[1,1'-biphen...	Similarity: 0.64 Measured: -4.85 Predicted: -6.70 Chlomethoxyfen	Similarity: 0.61 Measured: -7.61 Predicted: -9.17 C.I.Solvent Orange 86	Similarity: 0.61 Measured: -5.00 Predicted: -6.47 Benalaxyl	Similarity: 0.61 Measured: -8.52 Predicted: -9.12 9,10-Anthracenedione, 1-amino-4-hydroxy-	Similarity: 0.61 Measured: -4.13 Predicted: -4.35 2,2',3,3'-Tetrachlorobiphenyl
Similarity: 0.60 Measured: -9.13 Predicted: -8.01 Chlorophacinone	Similarity: 0.60 Measured: -5.64 Predicted: -5.59 2,2',3,5,5',6-Hexachlorobiphenyl	Similarity: 0.59 Measured: -9.06 Predicted: -9.32 Alizarin	Similarity: 0.59 Measured: -9.99 Predicted: -7.38 Diphacinone	Similarity: 0.59 Measured: -12.4 Predicted: -11.0 Anthracene-9,10-dione, 1-amino-5,8-dichl...

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: -6.22 3'-Chloro-5-fluoro-5'-methyl[1,1'-biphen...	Similarity: 0.71 Measured: -5.18 Predicted: -4.63 2-Naphthalenecarboxylic acid	Similarity: 0.66 Measured: -6.82 Predicted: -6.50 Quinoxyfen	Similarity: 0.64 Measured: -5.46 Predicted: -6.25 (+-)-Diclofop-methyl	Similarity: 0.64 Measured: -11.0 Predicted: -9.72 9,10-Anthracenedione, 1-[(2-hydroxyethyl...	Similarity: 0.64 Measured: -6.68 Predicted: -7.92 1-Hydroxyanthraquinone
Similarity: 0.64 Measured: -5.85 Predicted: -4.26 Clorophene	Similarity: 0.63 Measured: -6.65 Predicted: -7.57 Fenarimol	Similarity: 0.63 Measured: -7.00 Predicted: -6.98 Bifenox	Similarity: 0.63 Measured: -10.2 Predicted: -7.88 9,10-Anthracenedione, 2-methoxy-	Similarity: 0.63 Measured: -6.20 Predicted: -5.85 Flamprop M-isopropyl