Quasi-SMILES for predicting toxicity of Nano-mixtures to Daphnia Magna

Abstract

Quasi-SMILES is an extension of the traditional SMILES. The classic SMILES is a way to represent the molecular structure. The quasi-SMILES is a way to describe all eclectic conditions that are able to affect the activity of a substance or a mixture. Nano-QSAR for prediction of toxicity of Nano-mixtures built up using the database on the corresponding experimental data. Models built up for five random splits of available data in training and validation sets are suggested. The Monte Carlo method of optimization is applied to calculate so-called optimal descriptors. The optimization was carried out with two criteria of predictive potential. These are the so-called index of ideality of correlation (IIC) and correlation intensity index (CII). Applying CII gives the better statistical quality of models for toxicity Nano-mixtures towards Daphnia Magna. The statistical quality of the best model follows the determination coefficients 0.987 (training set) and 0.980 (validation set).