Abstract
The addition of plasticizers makes plastics flammable, and thus, poses a potential risk to the environment. In previous researches, plasticizers with flame retardancy had been synthesized, but their eco-friendliness had not been tested or described. Thus, in this paper, eco-friendliness plasticizers with flame retardancy were designed based on phthalic acid esters (PAEs), which are known as common plasticizers and major plastic additives. For a comprehensive analysis, such as flammability, biotoxicity, and enrichment effects, 17 PAEs’ comprehensive evaluation values were calculated based on the ideal point method. Further, a multi-effect three-dimensional quantitative structure-activity relationship (3D-QSAR) model of PAEs’ flammability, biotoxicity and enrichment effects was constructed. Thus, 18 dimethyl phthalate (DMP) derivatives and 20 diallyl phthalate (DAP) derivatives were designed based on three-dimensional contour maps. Through evaluation of eco-friendliness and flammability, six eco-friendly PAE derivatives with flame retardancy were screened out. Based on contour maps analysis, it was confirmed that the introduction of large groups and hydrophobic groups was beneficial to the simultaneous improvement of PAEs’ comprehensive effects, and multiple effects. In addition, the group properties were correlated significantly with improved degrees of the comprehensive effects of corresponding PAE derivatives, confirming the feasibility of the comprehensive evaluation method and modified scheme.
Highlights
Numerous properties of plastic materials, lightweight features, corrosion resistance ability, bright color, transparency, ease to process, etc., have made them greatly applicable in many fields.the versatility, low cost, and abundance of plastic-based products influence their daily applicability [1]
Li et al [27], 17 kinds of phthalic acid esters (PAEs) from polyvinyl chloride (PVC) plastics were selected as representatives, which consist of higher molecular weight molecules and lower molecular weight molecules, long side-chain molecules and short side-chain molecules, different structural molecules including ring, linear chain or branched chain
A 3D-QSAR model of PAEs’ flammability, biotoxicity, and enrichment multi-effect was constructed by considering the molecular structure parameters of PAEs as independent variables and the comprehensive evaluation value Z of PAEs’ flammability, biotoxicity and enrichment multi-effect as dependent variables
Summary
Numerous properties of plastic materials, lightweight features, corrosion resistance ability, bright color, transparency, ease to process, etc., have made them greatly applicable in many fields. The versatility, low cost, and abundance of plastic-based products influence their daily applicability [1]. Due to being constructed by organic molecules, plastics are rich with ignition properties, which contribute to a potential fire-risk [2]. Due to the highly flammable property of plastic materials, they have a restricted use in high-temperature areas. To avoid the significant loss of lives and properties caused by fire disaster, it is necessary to reduce the flammability of plastics through appropriate flame retardant treatment (such as covering the surface with a flame retardant coating and adding flame retardants) [1,3]. Many flame retardants have been used to improve the flame retardant performance of plastics, which includes inorganic, halogenated, Polymers 2020, 12, 1942; doi:10.3390/polym12091942 www.mdpi.com/journal/polymers
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