EcoTox-QSAR Predictor

Single Prediction

Compound and exposure

SMILES Use canonical SMILES when possible; AD is computed on the organic parent structure. Exposure medium Exposure time h Keep the exposure duration consistent with the endpoint record when known.

Prediction task

Model route Endpoint Effect EC level

EC predictions default to EC50. The selected medium determines whether W00 or M00 is available.

Species and taxonomy

Species Latin name search

Local species dropdown Matched species Kingdom Phylum Class Order Family Genus Species Full Latin name

Batch Prediction

Download template

Batch files are parsed only for this prediction request; this MVP does not retain uploads for incremental training.

SMILES	Task	Mean	AD	Confidence

Prediction Result

Run a prediction to show results.

pTox toxicity index -

mol/L (aquatic concentration) -

mg/L (MW-converted concentration) -

Model-scale value is the transformed target used by the selected route. Aquatic W00 uses -log10(mol/L); soil M00 uses -log10(mol/kg) and is back-converted to mg/kg for display.

Chemical distance -

Species distance -

Task distance -

Overall AD distance -

AD distance is a continuous training-support distance, not a calibrated probability or a hard accept/reject threshold. Larger values indicate sparser support in the local reference space.

Subtask R2 -

Subtask RMSE -

Subtask MAE -

Evaluation n -

R2, RMSE, MAE, and n summarize held-out records for the selected subtask when available. For small n, MAE/RMSE and the plot are usually more informative than R2 alone.

Subtask Prediction Performance

Observed vs Predicted pTox

The star marks this input's predicted model-scale value on the predicted axis. It is not an observed point because the user input has no measured toxicity value.

Task head: -
Metric source: -
AD warning: -