TEST5.1.3 results for DTXCID001079682 for TEST

TEST Model Calculation Details: Bioconcentration Factor

Chemical Identifiers

Preferred name: (+)-Malic acid
DTXSID: DTXSID90892496
DTXCID: DTXCID001079682
CASRN: 636-61-3
Molecular weight: 134.087

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
0.151 L/kg
Compound is inside TEST applicability domains

Consensus predictions

Predictions used in consensus prediction
Method	Predicted value log10(L/kg)
Hierarchical clustering	0.0291
Single model	-1.73
Group contribution	-1.88
Nearest neighbor	0.298
Consensus	-0.822

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	0.22

*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: -0.822 (+)-Malic acid	Similarity: 0.63 Measured: 0.321 Predicted: N/A 2-Nitropropane	Similarity: 0.63 Measured: -0.159 Predicted: -0.285 4-Methylcyclohexane-1,2-dicarboxylic aci...	Similarity: 0.61 Measured: 1.06 Predicted: 1.26 2-Chlorophenol	Similarity: 0.60 Measured: 1.08 Predicted: 1.38 3-Chlorophenol	Similarity: 0.60 Measured: 0.157 Predicted: 0.145 Neopentyl glycol
Similarity: 0.59 Measured: 0.551 Predicted: 0.883 Phenol	Similarity: 0.59 Measured: 0.301 Predicted: 0.873 1,1,1-Trichloro-2-methyl-2-propanol	Similarity: 0.58 Measured: 1.03 Predicted: 1.05 m-Cresol	Similarity: 0.57 Measured: 1.51 Predicted: 1.26 2-Bromophenol	Similarity: 0.57 Measured: 0.880 Predicted: 1.07 1,1-Dichloroethylene

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	0.38

*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: -0.822 (+)-Malic acid	Similarity: 0.82 Measured: 0.430 Predicted: -0.283 2,3-Dibromosuccinic acid	Similarity: 0.76 Measured: 0.664 Predicted: 0.113 Dalapon	Similarity: 0.76 Measured: -0.199 Predicted: -0.550 rel-(1R,2S)-1,2-Cyclohexanedicarboxylic ...	Similarity: 0.72 Measured: 0.0955 Predicted: 0.168 2,2-Dimethylpropanoic acid	Similarity: 0.71 Measured: -0.199 Predicted: -0.493 4-Cyclohexene-1,2-dicarboxylic acid
Similarity: 0.70 Measured: 0.0250 Predicted: 0.553 Trichloroacetic acid	Similarity: 0.69 Measured: 0.446 Predicted: 0.200 1,1'-Oxybis-2-propanol	Similarity: 0.65 Measured: -0.0370 Predicted: -0.490 Pentaerythritol	Similarity: 0.62 Measured: 0.366 Predicted: 0.518 tert-Butyl alcohol	Similarity: 0.62 Measured: 1.10 Predicted: 0.695 3-Aminophenol