TEST5.1.3 results for DTXCID70482354 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Structural image of Propyl dimethylcarbamate

Chemical Identifiers

Preferred name: Propyl dimethylcarbamate
DTXSID: DTXSID40531565
DTXCID: DTXCID70482354
CASRN: 6154-16-1
Molecular weight: 131.175

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
3.36 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.307
Single model	0.307
Group contribution	0.858
Nearest neighbor	0.634
Consensus	0.527

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	0.30

*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: 0.527 Propyl dimethylcarbamate	Similarity: 0.65 Measured: 0.364 Predicted: 0.623 Piperidine, 1-methyl-	Similarity: 0.65 Measured: 0.321 Predicted: N/A 2-Nitropropane	Similarity: 0.60 Measured: 0.157 Predicted: 0.145 Neopentyl glycol	Similarity: 0.52 Measured: 1.02 Predicted: 0.375 2-Aminopyridine	Similarity: 0.52 Measured: 0.301 Predicted: 0.873 1,1,1-Trichloro-2-methyl-2-propanol
Similarity: 0.51 Measured: 0.799 Predicted: 0.827 Chloroform

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	0.32

*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: 0.527 Propyl dimethylcarbamate	Similarity: 0.71 Measured: -0.107 Predicted: -0.167 N,N-Dimethylformamide	Similarity: 0.68 Measured: 0.0955 Predicted: 0.168 2,2-Dimethylpropanoic acid	Similarity: 0.64 Measured: 1.91 Predicted: 1.22 Butyl ether	Similarity: 0.61 Measured: 0.195 Predicted: 0.650 Triethylamine	Similarity: 0.61 Measured: 1.21 Predicted: 1.09 1-Chlorobutane
Similarity: 0.60 Measured: 0.948 Predicted: 1.14 N,N-Dimethylbenzylamine	Similarity: 0.59 Measured: 0.180 Predicted: 0.613 Methyl tert-butyl ether	Similarity: 0.59 Measured: 0.475 Predicted: 0.502 Diethyl ether	Similarity: 0.58 Measured: 0.295 Predicted: 0.908 Allyl chloride	Similarity: 0.58 Measured: 0.664 Predicted: 0.113 Dalapon