Paradox of 'ideal correlations': improved model for air half-life of persistent organic pollutants.

ABSTRACT

The persistence of organic pollutants is an important environmental property due to the extended possibility to have an impact of corresponding substances. In many cases, the experimental values of the thousands of contaminants are missing. The object of the study is novel computational modelling for air pollutions. Quantitative structure-property relationship (QSPR) for air half-life has been built using the Monte Carlo method with applying the index of ideality of correlation (IIC). The basis of the predictive model of air half-life is the representation of the molecular structure by simplifying molecular input-line entry system (SMILES) and numerical data on the above endpoint (expressed by hours) converted to a decimal logarithm. The statistical quality of the model has been checked up with different validation metrics and is quite good. Paradoxically, the improvement of the statistical quality via the IIC for the validation set is done in detriment to the training set. The new model has performed better than those obtained previously on the same set of compounds, for the prediction of new compounds in the validation set. Some semi-quantitative indicators for the mechanistic interpretation of the model are suggested.