TEST5.1.3 results for DTXCID00408729 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 2,3-dimethoxy-5-methylhydroquinone

Chemical Identifiers

Preferred name: 2,3-dimethoxy-5-methylhydroquinone
DTXSID: DTXSID60457910
DTXCID: DTXCID00408729
CASRN: 3066-90-8
Molecular weight: 184.191

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
10.4 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.316
Single model	1.09
Group contribution	0.453
Nearest neighbor	2.20
Consensus	1.02

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

* Note: no sufficiently similar chemicals are available

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	0.17

*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: 1.02 2,3-dimethoxy-5-methylhydroquinone	Similarity: 0.53 Measured: 1.92 Predicted: 1.90 4,5-Dichloroguaiacol	Similarity: 0.52 Measured: 2.51 Predicted: 2.09 3,4,5-Trichloro-2-methoxyphenol	Similarity: 0.52 Measured: 2.17 Predicted: 2.12 4,5,6-Trichloroguaiacol