Predicted Daphnia magna LC50 (48 hr) for C21H22O10_1595690028671 from Nearest neighbor method

## Predicted Daphnia magna LC50 (48 hr) for C21H22O10_1595690028671 for Nearest neighbor method

Prediction results
Endpoint | Experimental value | Predicted value
--- | --- | ---
Daphnia magna LC50 (48 hr) -Log10(mol/L) | N/A | 4,36
Daphnia magna LC50 (48 hr) mg/L | N/A | 18,80

Nearest neighbors from the training set
CAS | Structure | Experimental value -Log10(mol/L) | Similarity Coefficient
--- | --- | --- | ---
C21H22O10_1595690028671 (test chemical) |  | N/A |
57-62-5 |  | 3,57 | 0,79
60-54-8 |  | 6,43 | 0,79
7542-37-2 |  | 3,09 | 0,69

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 | 0,72
Similarity coefficient ≥ 0.5 | 0,70

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

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/L) | Predicted value -Log10(mol/L)
--- | --- | --- | --- | ---
C21H22O10_1595690028671 (test chemical) |  |  | N/A | 4,36
20830-75-5 |  | 0,70 | 4,57 | 4,70
5289-74-7 |  | 0,68 | 5,29 | 4,97
82419-36-1 |  | 0,58 | 3,67 | 4,58
57-92-1 |  | 0,55 | 3,08 | 3,39
77501-63-4 |  | 0,54 | 5,03 | 4,85
98079-51-7 |  | 0,52 | 3,43 | 5,77

## 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 | 0,65
Similarity coefficient ≥ 0.5 | 0,68

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

CAS | Structure | Similarity Coefficient | Experimental value -Log10(mol/L) | Predicted value -Log10(mol/L)
--- | --- | --- | --- | ---
C21H22O10_1595690028671 (test chemical) |  |  | N/A | 4,36
57-62-5 |  | 0,79 | 3,57 | N/A
60-54-8 |  | 0,79 | 6,43 | N/A
7542-37-2 |  | 0,69 | 3,09 | N/A
114-07-8 |  | 0,68 | 3,28 | N/A
13408-56-5 |  | 0,68 | 6,42 | 5,74
71-63-6 |  | 0,68 | 3,88 | N/A
42200-33-9 |  | 0,67 | 3,28 | N/A
83905-01-5 |  | 0,67 | 3,79 | N/A
81103-11-9 |  | 0,65 | 4,60 | N/A
127779-20-8 |  | 0,64 | 4,27 | N/A