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• W2158656833 abstract "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." @default.
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• W2158656833 date "2012-10-01" @default.
• W2158656833 modified "2023-10-17" @default.
• W2158656833 title "CORAL: Models of toxicity of binary mixtures" @default.
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• W2158656833 doi "https://doi.org/10.1016/j.chemolab.2012.10.001" @default.
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