QSTR with extended topochemical atom (ETA) indices. 16. Development of predictive classification and regression models for toxicity of ionic liquids towards Daphnia magna

- Ionic liquids are not intrinsically 'green chemicals' and require toxicological assessment.
- Predictive QSTR models have been developed for toxicity of ILs to Daphnia magna.
- Simple two dimensional descriptors were used to reduce the computational burden.
- Discriminant and regression based models showed appreciable predictivity and reproducibility.
- The extracted features can be explored in designing novel environmentally-friendly agents.