TEST5.1.3 results for DTXCID201459351 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of 1,2,5,6-Tetrahydro-1,3,4-trimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridine

Chemical Identifiers

Preferred name: 1,2,5,6-Tetrahydro-1,3,4-trimethyl-2-[(3,4,5-trimethoxyphenyl)methyl]pyridine
DTXSID: DTXSID101140341
DTXCID: DTXCID201459351
CASRN: 57960-85-7
Molecular weight: 305.418

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
82.6 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	1.35
Single model	2.04
Group contribution	2.10
Nearest neighbor	2.19
Consensus	1.92

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	0.63

*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: 1.92 1,2,5,6-Tetrahydro-1,3,4-trimethyl-2-[(3...	Similarity: 0.70 Measured: 2.20 Predicted: 2.84 Fenpropidin	Similarity: 0.67 Measured: 3.14 Predicted: 2.13 Pyriproxyfen	Similarity: 0.59 Measured: 0.818 Predicted: N/A 4,4'-Thiobis(6-tert-butyl-m-cresol)	Similarity: 0.55 Measured: 1.59 Predicted: 1.98 Bis(4-(dimethylamino)phenyl)methanone	Similarity: 0.53 Measured: 0.729 Predicted: 0.343 C.I. Disperse Red 167
Similarity: 0.53 Measured: 2.63 Predicted: 1.71 Isodecyl diphenyl phosphate	Similarity: 0.51 Measured: 2.69 Predicted: 1.69 2-Ethylhexyl diphenyl phosphate	Similarity: 0.50 Measured: 1.97 Predicted: 1.89 Trioctylamine

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	0.41

*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: 1.92 1,2,5,6-Tetrahydro-1,3,4-trimethyl-2-[(3...	Similarity: 0.75 Measured: 3.03 Predicted: 2.80 (2R,6S)-Fenpropimorph	Similarity: 0.67 Measured: 1.41 Predicted: 1.55 Rotenone	Similarity: 0.65 Measured: 2.12 Predicted: 1.75 Octabenzone	Similarity: 0.63 Measured: 1.90 Predicted: 2.18 Spiroxamine	Similarity: 0.62 Measured: 2.60 Predicted: 3.09 2,2'-Methylenebis(4-methyl-6-tert-butylp...
Similarity: 0.62 Measured: 1.99 Predicted: 1.25 Di(2-ethylhexyl) phthalate	Similarity: 0.60 Measured: 1.89 Predicted: 1.98 Oxadiazon	Similarity: 0.60 Measured: 0.0210 Predicted: 1.13 Tris(2-ethylhexyl) trimellitate	Similarity: 0.59 Measured: 0.857 Predicted: 1.33 Diisodecyl phthalate	Similarity: 0.59 Measured: 2.26 Predicted: 2.46 Tetrabromobisphenol A bis(2-hydroxyethyl...