TEST5.1.3 results for DTXCID30256598 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 1,3-dichloroisoquinoline

Chemical Identifiers

Preferred name: 1,3-dichloroisoquinoline
DTXSID: DTXSID20305468
DTXCID: DTXCID30256598
CASRN: 7742-73-6
Molecular weight: 198.05

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
150 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	1.45
Single model	2.26
Group contribution	2.55
Nearest neighbor	2.45
Consensus	2.18

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	0.48

*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: 2.18 1,3-dichloroisoquinoline	Similarity: 0.76 Measured: 1.02 Predicted: 2.31 2,4-Dichloro-1-naphthol	Similarity: 0.55 Measured: 1.49 Predicted: 1.21 1-Naphthylamine	Similarity: 0.53 Measured: 2.96 Predicted: 2.70 2,3,4-Trichloroanisole	Similarity: 0.52 Measured: 2.78 Predicted: 2.68 Benzene, 1,2,4-trichloro-5-methoxy-

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	0.63

*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: 2.18 1,3-dichloroisoquinoline	Similarity: 0.73 Measured: 3.63 Predicted: 3.02 2-Chloronaphthalene	Similarity: 0.63 Measured: 3.33 Predicted: 4.05 1,2,3,4-Tetrachloronaphthalene	Similarity: 0.62 Measured: 0.396 Predicted: 1.24 Quinoline	Similarity: 0.55 Measured: 3.75 Predicted: 3.18 1,4-Dichloronaphthalene	Similarity: 0.53 Measured: 2.31 Predicted: 1.93 1-Methoxynaphthalene