## Predicted Developmental Toxicity for 117-39-5 from Hierarchical clustering method

Prediction results
Endpoint | Experimental value | Predicted value
--- | --- | ---
Developmental Toxicity value | N/A | 0,79
Developmental Toxicity result | N/A | Developmental toxicant

Cluster model predictions and statistics
Cluster model | Test chemical descriptor values | Predicted value | Concordance | Sensitivity | Specificity | #chemicals
--- | --- | --- | --- | --- | --- | ---
412 | Descriptors | 0,96 | 1,000 | 1,000 | 1,000 | 14
446 | Descriptors | 0,78 | 0,884 | 0,938 | 0,727 | 86
449 | Descriptors | 0,95 | 0,908 | 0,960 | 0,724 | 130
451 | Descriptors | 0,82 | 0,910 | 0,977 | 0,745 | 188
452 | Descriptors | 0,45 | 0,841 | 0,936 | 0,629 | 227

Test chemical

Cluster models with violated constraints
Cluster Model | Test chemical descriptor values | Predicted value | Concordance | Sensitivity | Specificity | # chemicals | Message
--- | --- | --- | --- | --- | --- | --- | ---
388 | Descriptors | 1,00 | 1,000 | 1,000 | 1,000 | 9 | Rmax constraint not met
430 | Descriptors | 1,80 | 0,977 | 1,000 | 0,857 | 44 | Model ellipsoid constraint not met

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.

Prediction statistics for similar chemicals
Concordance | Sensitivity | Specificity
--- | --- | ---
1,00 (1 out of 1) | N/A | 1,00 (1 out of 1)

CAS | Structure | Similarity Coefficient | Experimental value | Predicted value
--- | --- | --- | --- | ---
117-39-5 (test chemical) |  |  | N/A | 0,79
13392-18-2 |  | 0,57 | 0,00 | 0,32

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

Note: No chemicals in the training set exceed a minimum similarity coefficient of 0.5 for comparison purposes