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.
As a common substance in production and life, phthalic acid esters (PAEs), the main component of plastics, have brought more and more serious problems to the environment. This study normalized the insulation, toxicity, and bioconcentration data of 13 PAEs to eliminate the dimensional coefficients of each index, and then used the comprehensive index method to calculate the comprehensive effect value of PAEs with three properties. The comprehensive effect value was used as the data source to construct the 3D-QSAR model of PAE molecular comprehensive effect. The DAP was selected as the target molecule, the distribution of each force field in the three-dimensional equipotential map was analyzed, and 30 molecular modification schemes were created. The constructed single-effect models of insulation, toxicity, and bioconcentration of PAEs and the scoring function module of DS software were used to evaluate the stability and environmental friendliness of PAE derivative molecules. Four PAE derivatives were screened for increased comprehensive effects, enhanced insulation, and reduced toxicity and bioconcentration. By calculating the binding energy of the target molecule and the derivative molecule with the degrading enzyme under different applied electric fields, it was found that the binding energy of DAP-1-NO2-2-CH2C6H5 decreases more than DAP does when there is an applied electric field, indicating that the degradation ability of degrading enzymes on PAE derivative molecules is reduced, which indirectly proves that the insulation is enhanced. The innovation of this paper lies in the insulation, toxicity, and bioenrichment data of PAEs being processed by mathematical method for the first time, and PAEs with high insulation, low toxicity, and low bioconcentration were designed by building a comprehensive model.
The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D‐QSAR pharmacophore model was constructed, five PAE derivatives (DBP−COOH, DBP−CHO, DBP−OH, DINP−NH2, and DINP−NO2) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP−OH can generate .OH and provides free radicals for the photodegradation of microplastics in the environment.
IntroductionPlastics are generally produced by the polymerization of monomers derived from oil, gas, or coal, and they are organic polymers with a high molecular weight [1], for example, polyvinyl chloride (PVC), polystyrene (PS), polyethylene (PE), polypropylene (PP), and polyester (PET) [2]. As a kind of high-molecular-weight polymer, plastics have a strong intermolecular force, high melting point, and small processing-temperature range. Therefore, a plasticizer is needed to reduce the
Plastics, as a polymer material, have long been a source of environmental concern. This paper uses polystyrene plastics as the research object, and the relative contribution of each component of plastic additives to plastic degradation is screened using the molecular dynamics method. The factorial experimental design method is combined with molecular dynamics simulation to adjust the additive composition scheme, analyze the mechanism of interaction between the additive components, and select the plastic additive combination that is most readily absorbed and degraded by microorganisms. Seven different types of plastic additives, including plasticizers, antioxidants, light and heat stabilizers, flame retardants, lubricants, and fillers, are chosen as external stimuli affecting the biodegradability of plastics. Using molecular dynamics simulation technology, it is demonstrated that plastic additives can promote the biodegradability of plastics. The factorial experimental design analysis revealed that all plastic additives can promote plastic biodegradation and plasticizer is the most favorable factor affecting plastic degradation, that hydrophobicity interactions are the primary reason for enhancing plastic degradation, and that screening No. 116–45 (plasticizer A, light stabilizer C, flame retardant E) is the most advantageous combination of biodegradable plastic additives. The plastic biodegradation effect regulation scheme proposed in this study is based on optimizing the proportion of additive components. To continue research on aquatic biodegradable plastics, the optimal combination of plastic components that can be absorbed and degraded by microorganisms is recommended.
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