Predicted Oral rat LD50 for 520-18-3 from Nearest neighbor method

## Predicted Oral rat LD50 for 520-18-3 for Nearest neighbor method

Prediction results
Endpoint | Experimental value | Predicted value
--- | --- | ---
Oral rat LD50 -Log10(mol/kg) | N/A | 2,07
Oral rat LD50 mg/kg | N/A | 2451,39

Nearest neighbors from the training set
CAS | Structure | Experimental value -Log10(mol/kg) | Similarity Coefficient
--- | --- | --- | ---
520-18-3 (test chemical) |  | N/A |
536-08-3 |  | 2,15 | 0,78
37728-15-7 |  | 2,09 | 0,76
6425-07-6 |  | 1,96 | 0,72

Descriptor values for test chemical

## Predictions for the test chemical and for the most similar chemicals in the external test set

### If similar test set chemicals were predicted well relative to the entire test set, one has greater confidence in the predicted value.

Chemicals | MAE*
--- | ---
Entire set | 0,48
Similarity coefficient ≥ 0.5 | 0,83

*Mean absolute error in -Log10(mol/kg)

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/kg) | Predicted value -Log10(mol/kg)
--- | --- | --- | --- | ---
520-18-3 (test chemical) |  |  | N/A | 2,07
117-39-5 |  | 0,99 | 3,27 | 2,14
57165-58-9 |  | 0,86 | 2,14 | 2,14
52479-85-3 |  | 0,78 | 2,29 | 2,14
131-55-5 |  | 0,75 | 2,31 | 1,88
75464-11-8 |  | 0,69 | 2,27 | 2,73
35287-69-5 |  | 0,68 | 4,46 | 2,80
39472-31-6 |  | 0,67 | 4,35 | 3,10
66-76-2 |  | 0,67 | 3,13 | 3,99
303-47-9 |  | 0,65 | 4,30 | 2,88
17226-75-4 |  | 0,63 | 2,44 | 3,35

## Predictions for the test chemical and for the most similar chemicals in the training set

### If the predicted value matches the experimental values for similar chemicals in the training set (and the similar chemicals were predicted well), one has greater confidence in the predicted value.

Chemicals | MAE*
--- | ---
Entire set | 0,47
Similarity coefficient ≥ 0.5 | 0,37

*Mean absolute error in -Log10(mol/kg)

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/kg) | Predicted value -Log10(mol/kg)
--- | --- | --- | --- | ---
520-18-3 (test chemical) |  |  | N/A | 2,07
536-08-3 |  | 0,78 | 2,15 | 2,22
37728-15-7 |  | 0,76 | 2,09 | 1,91
6425-07-6 |  | 0,72 | 1,96 | 2,53
117568-24-8 |  | 0,71 | 2,91 | 2,82
500-38-9 |  | 0,70 | 2,18 | 2,17
69002-86-4 |  | 0,70 | 2,52 | 3,44
101468-14-8 |  | 0,70 | 4,47 | 3,56
2013-58-3 |  | 0,69 | 2,38 | 2,80
2183-16-6 |  | 0,69 | 3,29 | 2,84
526-18-1 |  | 0,67 | 1,53 | 1,65