Application of chemometric tools in the QSAR development of VOC removal in plastic waste recycling

Deodorization and, in a broader sense, the removal of volatile organic compounds (VOCs) from plastic waste have become increasingly important in the field of plastic recycling, and various new decontamination techniques have been developed. Both in research and industrial practice, the selection of VOCs has been random or unsubstantiated, making it difficult to compare studies and assess decontamination processes objectively. Thus, this study proposes the use of Statistical Molecular Design (SMD) and Quantitative Structure - Activity Relationship (QSAR) as chemometric tools for the selection of representative VOCs, based on physicochemical properties. Various algorithms are used for SMD; hence, several frequently used D-Optimal Onion Design (DOOD) and Space-Filling (SF) algorithms were assessed. Hereby, it was validated that DOOD, by dividing the layers based on the equal-distance approach without so-called 'Adjacent Layer Bias', results in the most representative selection of VOCs. QSAR models that describe VOC removal by water-based washing of plastic waste as a function of molecular weight, polarizability, dipole moment and Hansen Solubility Parameters Distance were successfully established. An adjusted-R² value of 0.77 ± 0.09 and a mean absolute error of 24.5 ± 4 % was obtained. Consequently, by measuring a representative selection of VOCs compiled using SMD, the removal of other unanalyzed VOCs was predicted on the basis of the QSAR. Another advantage of the proposed chemometric selection procedure is its flexibility. SMD allows to extend or modify the considered dataset according to the available analytical techniques, and to adjust the considered physicochemical properties according to the intended process.