## Predicted Oral rat LD50 for 520-18-3 from FDA method

Prediction results
Endpoint | Experimental value | Predicted value | Prediction interval
--- | --- | --- | ---
Oral rat LD50 -Log10(mol/kg) | N/A | 1,90 | 0,97 ≤ Tox ≤ 2,82
Oral rat LD50 mg/kg | N/A | 3623,93 | 431,25 ≤ Tox ≤ 30453,33

Cluster model predictions and statistics
Cluster model | Test chemical descriptor values | Prediction interval -Log10(mol/kg) | r2 | q2 | #chemicals
--- | --- | --- | --- | --- | ---
FDA model | Descriptors | 1,90 ± 0,92 | 0,764 | 0,655 | 39

Test chemical

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 | 0,47
Similarity coefficient ≥ 0.5 | 0,65

*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 | 1,90
117-39-5 |  | 0,99 | 3,27 | 1,63
57165-58-9 |  | 0,86 | 2,14 | 2,19
52479-85-3 |  | 0,78 | 2,29 | 2,33
131-55-5 |  | 0,75 | 2,31 | 2,07
75464-11-8 |  | 0,69 | 2,27 | 2,78
35287-69-5 |  | 0,68 | 4,46 | 3,87
39472-31-6 |  | 0,67 | 4,35 | 3,03
66-76-2 |  | 0,67 | 3,13 | 3,36
303-47-9 |  | 0,65 | 4,30 | 2,50
17226-75-4 |  | 0,63 | 2,44 | 2,54

## 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 | 0,49
Similarity coefficient ≥ 0.5 | 0,64

*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 | 1,90
536-08-3 |  | 0,78 | 2,15 | 1,52
37728-15-7 |  | 0,76 | 2,09 | 2,37
6425-07-6 |  | 0,72 | 1,96 | 1,93
117568-24-8 |  | 0,71 | 2,91 | 2,05
500-38-9 |  | 0,70 | 2,18 | 1,36
69002-86-4 |  | 0,70 | 2,52 | 3,32
101468-14-8 |  | 0,70 | 4,47 | 2,95
2013-58-3 |  | 0,69 | 2,38 | 2,63
2183-16-6 |  | 0,69 | 3,29 | 2,11
526-18-1 |  | 0,67 | 1,53 | 1,55