Quantitative structure-activity relationships (QSAR) for toxicity of binary mixtures (expressed as pEC50 (i.e. log[1/EC50], logarithm of the inverse of the effective concentration required to bring about a 50% decrease in light emission), for Photobacterium phosphoreum) have been developed. The simplified molecular input-line entry system (SMILES) was used as the representation of the molecular structure of components of binary mixtures. Using the Monte Carlo technique the SMILES-based optimal descriptors were calculated. One-variable correlations between the optimal descriptors and toxicity of the binary mixtures were analyzed to develop a predictive model. Six random splits of the data into sub-training, calibration, and test sets were tested. A satisfactory statistical quality of the model was achieved for each above-mentioned split.
- Binary mixture
- CORAL software
ASJC Scopus subject areas
- Analytical Chemistry
- Computer Science Applications
- Process Chemistry and Technology