TEST5.1.3 results for DTXCID804881 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Chemical Identifiers

Preferred name: 2-Cyclohexen-1-one
DTXSID: DTXSID1024881
DTXCID: DTXCID804881
CASRN: 930-68-7
Molecular weight: 96.129

Model Results

Model name: TEST_BCF
Model source: TEST5.1.3
Property name: Bioconcentration Factor
Property description: Bioconcentration factor: the ratio of the chemical concentration in fish as a result of absorption via the respiratory surface to that in water at steady state
N/A
3.21 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.565
Single model	0.553
Group contribution	0.200
Nearest neighbor	0.710
Consensus	0.507

Model Performance

Histogram of Bioconcentration Factor Data

Consensus model statistics
Training (80%)				Test (20%)
R²	RMSE	MAE	Coverage	R²	RMSE	MAE	Coverage
0.85	0.54	0.42	1.00	0.75	0.67	0.52	0.93

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	0.52
Similarity coefficient ≥ 0.5	0.32

*Mean absolute error in log10(L/kg)

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(L/kg)**
Test chemical Measured: N/A Predicted: 0.507 2-Cyclohexen-1-one	Similarity: 0.76 Measured: 0.551 Predicted: 0.883 Phenol	Similarity: 0.73 Measured: 1.03 Predicted: 1.05 m-Cresol	Similarity: 0.71 Measured: 1.08 Predicted: 1.38 3-Chlorophenol	Similarity: 0.71 Measured: 1.06 Predicted: 1.26 2-Chlorophenol	Similarity: 0.71 Measured: 1.02 Predicted: 0.375 2-Aminopyridine
Similarity: 0.70 Measured: 0.310 Predicted: 1.02 3-Chloroaniline	Similarity: 0.66 Measured: 1.51 Predicted: 1.26 2-Bromophenol	Similarity: 0.63 Measured: 0.321 Predicted: N/A 2-Nitropropane	Similarity: 0.59 Measured: -0.0214 Predicted: 0.0500 Morpholine	Similarity: 0.57 Measured: 1.34 Predicted: 1.02 3-Chlorobenzyl alcohol

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	0.42
Similarity coefficient ≥ 0.5	0.36

*Mean absolute error in log10(L/kg)

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(L/kg)**
Test chemical Measured: N/A Predicted: 0.507 2-Cyclohexen-1-one	Similarity: 0.79 Measured: 0.390 Predicted: 0.920 Isophorone	Similarity: 0.74 Measured: 0.307 Predicted: 0.730 Aniline	Similarity: 0.72 Measured: 1.43 Predicted: 1.45 Bromobenzene	Similarity: 0.71 Measured: 1.03 Predicted: 1.06 o-Cresol	Similarity: 0.70 Measured: 1.36 Predicted: 2.03 Chlorobenzene
Similarity: 0.70 Measured: 0.779 Predicted: 1.17 2-Chloropyridine	Similarity: 0.70 Measured: 2.35 Predicted: 1.84 Chlorocyclohexane	Similarity: 0.70 Measured: -0.188 Predicted: 0.400 3-Pyridinamine	Similarity: 0.69 Measured: 0.913 Predicted: 0.960 2-Chloroaniline	Similarity: 0.68 Measured: 1.02 Predicted: 1.40 Phenol, 3-bromo-