TEST5.1.3 results for DTXCID301339077 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 4-amino-2,4,6-trideoxyhexopyranoside

Chemical Identifiers

Preferred name: 3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 4-amino-2,4,6-trideoxyhexopyranoside
DTXSID: DTXSID10910020
DTXCID: DTXCID301339077
CASRN: 106492-47-1
Molecular weight: 543.525

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
0.446 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.252
Single model	-1.34
Group contribution	-1.37
Nearest neighbor	1.06
Consensus	-0.350

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	0.84

*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: -0.350 3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-m...	Similarity: 0.62 Measured: 0.729 Predicted: 0.343 C.I. Disperse Red 167	Similarity: 0.62 Measured: 0.840 Predicted: -0.208 3-Hydroxy-4-[2-(4-methyl-2-sulfophenyl)d...	Similarity: 0.57 Measured: 3.95 Predicted: 3.15 Tris(4-chlorophenyl)methanol	Similarity: 0.57 Measured: 0.818 Predicted: N/A 4,4'-Thiobis(6-tert-butyl-m-cresol)	Similarity: 0.54 Measured: 2.08 Predicted: 1.63 1-Aminoanthraquinone
Similarity: 0.54 Measured: 2.12 Predicted: 3.73 Hexachlorophene	Similarity: 0.54 Measured: 1.53 Predicted: 0.875 C.I.Disperse Yellow 42	Similarity: 0.53 Measured: 3.29 Predicted: 2.53 alpha-Cyhalothrin	Similarity: 0.53 Measured: 3.14 Predicted: 2.13 Pyriproxyfen

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	0.42

*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: -0.350 3,5,12-Trihydroxy-3-(hydroxyacetyl)-10-m...	Similarity: 0.82 Measured: 1.99 Predicted: 1.93 9,10-Anthracenedione, 1-amino-2-(4-bromo...	Similarity: 0.76 Measured: 1.41 Predicted: 1.55 Rotenone	Similarity: 0.75 Measured: -0.230 Predicted: 0.243 7,7'-(Carbonyldiimino)bis[4-hydroxy-2-na...	Similarity: 0.75 Measured: 0.310 Predicted: -0.425 C.I. Acid Blue 45 free acid	Similarity: 0.70 Measured: 0.580 Predicted: 0.627 5-Chloro-3-[2-(1,5-dioxo-1,5-dihydronaph...
Similarity: 0.69 Measured: 1.92 Predicted: 1.86 Sulcofuron	Similarity: 0.69 Measured: 0.489 Predicted: 1.09 4'-[2-(2,4-Di-tert-pentylphenoxy)butyram...	Similarity: 0.68 Measured: 0.619 Predicted: 0.168 C.I. Pigment Yellow 12	Similarity: 0.67 Measured: 3.09 Predicted: 2.17 9,10-Anthracenedione, 2-pentyl-	Similarity: 0.66 Measured: 1.57 Predicted: 2.25 7,12-Benz(a)anthraquinone