TEST5.1.3 results for DTXCID3048813 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of Bis(trifluoromethyl) peroxide

Chemical Identifiers

Preferred name: Bis(trifluoromethyl) peroxide
DTXSID: DTXSID5073242
DTXCID: DTXCID3048813
CASRN: 927-84-4
Molecular weight: 170.01

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
19.9 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	1.49
Single model	1.49
Group contribution	N/A
Nearest neighbor	0.914
Consensus	1.30

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: 1.30 Bis(trifluoromethyl) peroxide	Similarity: 0.66 Measured: 1.90 Predicted: 1.42 1,2-Difluoro-1,1,2,2-tetrachloroethane	Similarity: 0.62 Measured: 1.03 Predicted: 1.24 Carbon tetrachloride	Similarity: 0.60 Measured: 0.799 Predicted: 0.827 Chloroform	Similarity: 0.56 Measured: 1.03 Predicted: 1.19 1,1,2,2-Tetrachloroethane	Similarity: 0.54 Measured: 0.880 Predicted: 1.07 1,1-Dichloroethylene
Similarity: 0.53 Measured: 1.22 Predicted: 0.743 Bromoform

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	0.37

*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: 1.30 Bis(trifluoromethyl) peroxide	Similarity: 0.75 Measured: 0.244 Predicted: 0.190 2H-Perfluoro-2-propanol	Similarity: 0.69 Measured: 0.877 Predicted: 0.923 Dichlorodifluoromethane	Similarity: 0.68 Measured: 1.62 Predicted: 1.16 1,1,2-Trichloro-1,2,2-trifluoroethane	Similarity: 0.58 Measured: 0.475 Predicted: 1.34 1,1,1-Trichloroethane	Similarity: 0.57 Measured: 1.84 Predicted: 1.39 Tetrachloroethylene
Similarity: 0.57 Measured: 1.07 Predicted: 0.710 Dichloromethane	Similarity: 0.56 Measured: 0.0250 Predicted: 0.553 Trichloroacetic acid	Similarity: 0.55 Measured: 0.533 Predicted: 1.09 1,1,2-Trichloroethane	Similarity: 0.55 Measured: 2.11 Predicted: 1.95 Hexachloroethane	Similarity: 0.55 Measured: 1.11 Predicted: 1.36 Trichloroethylene