Abstract
One of the main disadvantages of the use of synthetic or semi-synthetic polymeric materials is their degradation and aging. The purpose of this study was to use artificial neural networks (ANN) and multiple linear regressions (MLR) to predict the carbonyl, hydroxyl, and polyene indices (ICO, IOH, and IOP), and viscosity average molecular weight (MV) of poly(vinyl chloride), polystyrene, and poly(methyl methacrylate). These physicochemical properties are considered fundamental during the study of photostabilization of polymers. From the five repeating units of monomers, the structure of the polymer studied is shown. Quantitative structure-property relationship (QSPR) models obtained by using relevant descriptors showed good predictability. Internal validation {R2, RMSE, and Q2LOO}, external validation {R2, RMSE, Q2pred, rm2, Δrm2, k, and k’}, and applicability domain were used to validate these models. The comparison of the results shows that the ANN models are more efficient than those of the MLR models. Accordingly, the QSPR model developed in this study provides excellent predictions, and can be used to predict ICO, IOH, IOP, and MV of polymers, particularly for those that have not been tested.
Highlights
Synthetic polymers are among the most widely produced materials and are used in various fields, such as construction, electronics, chemical engineering, packaging and transportation, due to their excellent chemical and physical properties.1–3 Polyvinyl chloride (PVC), polystyrene (PS) and polymethyl methacrylate (PMMA) are some of the most important industrial-scale polymers
To develop an artificial neural networks (ANN) model, the polymer database was divided into two sets: a training set, and a test set consisting of 77 % and 23 % of the polymers for ICO, 60 % and 40 % for IOH, 80 %, and 20 % for IPO and Mv, respectively
3.1 multiple linear regressions (MLR) predictive model The linear models obtained for the prediction of ICO, IOH, IPO, and Mv of different polymers are represented by the following Eqs. [10,11,12,13] with the reported statistical parameters: ICO = 0.084 + 5.075E – 04 t (h) – 0.473 MATS2m – – 0.118 minHBd – 9.849E – 02 MATS2s +
Summary
Synthetic polymers are among the most widely produced materials and are used in various fields, such as construction, electronics, chemical engineering, packaging and transportation, due to their excellent chemical and physical properties. Polyvinyl chloride (PVC), polystyrene (PS) and polymethyl methacrylate (PMMA) are some of the most important industrial-scale polymers. PVC, PS, and PMMA undergo photodegradation when exposed to harsh environments, such as high temperatures, sunlight, fungi, bacteria, yeasts, algae and their enzymes.. PVC, PS, and PMMA undergo photodegradation when exposed to harsh environments, such as high temperatures, sunlight, fungi, bacteria, yeasts, algae and their enzymes.6 The consequences of this degradation depend on the nature of the polymer and can cause scission of the polymer chain, rapid yellowing, and loss of gloss, crosslinking accompanied by changes in the physical and chemical properties of the polymer.. Research on the stabilization of polymers against harmful environmental effects is extremely important.
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