TEST5.1.3 results for DTXCID303869 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Chemical Identifiers

Preferred name: Ametryn
DTXSID: DTXSID1023869
DTXCID: DTXCID303869
CASRN: 834-12-8
Molecular weight: 227.33

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
33.0 L/kg (Dimetrov 2005, Arnot 2006, and Zhao 2008, set=Training, CASRN=834-12-8)
5.29 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.757
Single model	0.843
Group contribution	N/A
Nearest neighbor	0.571
Consensus	0.723

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	0.73

*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: 1.52 Predicted: 0.723 Ametryn	Similarity: 0.98 Measured: 1.93 Predicted: 0.970 Prometryn	Similarity: 0.77 Measured: 1.11 Predicted: 0.617 Simazine

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	0.31

*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: 1.52 Predicted: 0.723 Ametryn	Similarity: 0.98 Measured: 0.310 Predicted: 0.667 Simetryn	Similarity: 0.81 Measured: 0.557 Predicted: 0.928 Atrazine	Similarity: 0.80 Measured: 0.845 Predicted: 1.06 Terbutylazine