TEST5.1.3 results for DTXCID90485145 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 1-Chloro-3-ethyl-2-methoxybenzene

Chemical Identifiers

Preferred name: 1-Chloro-3-ethyl-2-methoxybenzene
DTXSID: DTXSID60534356
DTXCID: DTXCID90485145
CASRN: 89031-98-1
Molecular weight: 170.64

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
72.1 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	1.98
Single model	1.88
Group contribution	2.16
Nearest neighbor	1.40
Consensus	1.86

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	0.26

*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: 1.86 1-Chloro-3-ethyl-2-methoxybenzene	Similarity: 0.63 Measured: 0.993 Predicted: 0.920 N-Ethylaniline	Similarity: 0.61 Measured: 2.78 Predicted: 2.68 Benzene, 1,2,4-trichloro-5-methoxy-	Similarity: 0.60 Measured: 1.03 Predicted: 1.05 m-Cresol	Similarity: 0.60 Measured: 2.96 Predicted: 2.70 2,3,4-Trichloroanisole	Similarity: 0.59 Measured: 0.521 Predicted: 0.885 4-Ethoxyaniline
Similarity: 0.57 Measured: 1.06 Predicted: 1.26 2-Chlorophenol	Similarity: 0.55 Measured: 0.310 Predicted: 1.02 3-Chloroaniline	Similarity: 0.55 Measured: 1.34 Predicted: 1.02 3-Chlorobenzyl alcohol	Similarity: 0.55 Measured: 0.364 Predicted: 0.623 Piperidine, 1-methyl-	Similarity: 0.54 Measured: 1.51 Predicted: 1.26 2-Bromophenol

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	0.32

*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: 1.86 1-Chloro-3-ethyl-2-methoxybenzene	Similarity: 0.72 Measured: 0.841 Predicted: 0.953 Benzenamine, N,2-dimethyl-	Similarity: 0.72 Measured: 2.53 Predicted: 2.72 2,3,6-Trichloroanisole	Similarity: 0.71 Measured: 0.846 Predicted: 0.970 Benzenamine, N,3-dimethyl-	Similarity: 0.71 Measured: 3.09 Predicted: 2.71 Benzene, 1,2,5-trichloro-3-methoxy-	Similarity: 0.70 Measured: 0.820 Predicted: 0.875 2-Methoxy-5-methylaniline
Similarity: 0.66 Measured: 0.948 Predicted: 1.14 N,N-Dimethylbenzylamine	Similarity: 0.66 Measured: 0.487 Predicted: 0.950 2,5-Dimethylaniline	Similarity: 0.63 Measured: 0.664 Predicted: 0.918 N-Methylaniline	Similarity: 0.62 Measured: 0.428 Predicted: 1.04 Benzenamine, N-ethyl-4-methyl-	Similarity: 0.62 Measured: 0.559 Predicted: 1.40 2-Chloro-5-methylphenol