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Theoretical Design of Biodegradable Phthalic Acid Ester Derivatives in Marine and Freshwater Environments
ChemistryOpen ( IF 2.5 ) Pub Date : 2020-10-19 , DOI: 10.1002/open.202000093 Haigang Zhang 1 , Chengji Zhao 1 , Hui Na 1
ChemistryOpen ( IF 2.5 ) Pub Date : 2020-10-19 , DOI: 10.1002/open.202000093 Haigang Zhang 1 , Chengji Zhao 1 , Hui Na 1
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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.
中文翻译：
海洋和淡水环境中可生物降解邻苯二甲酸酯衍生物的理论设计
邻苯二甲酸酯在海洋和淡水环境中的生物降解性通过其与相应降解酶的结合自由能来表征。根据综合生物降解效果权重，采用比率归一化法将结合自由能值转化为无因次功效系数。然后，综合考虑海洋和淡水环境中PAE的双重生物降解效应值和结构参数，构建了3D-QSAR药效团模型，五种PAE衍生物（DBP−COOH、DBP−CHO、DBP−OH、DINP−NH 2 、DINP−NO 2 ）根据其环境友好性、功能性和稳定性进行筛选。海洋和淡水环境中生物降解模型对5种PAE衍生物生物降解效果的预测分别提高了15.90%、15.84%、27.21%、12.33%和8.32%，以及21.57%、15.21%、20.99%、15.10%和9.74 ％， 分别。通过模拟PAE衍生物分子的光降解路径，发现DBP−OH可以生成。 OH 并为环境中微塑料的光降解提供自由基。
更新日期：2020-10-19
中文翻译：
海洋和淡水环境中可生物降解邻苯二甲酸酯衍生物的理论设计
邻苯二甲酸酯在海洋和淡水环境中的生物降解性通过其与相应降解酶的结合自由能来表征。根据综合生物降解效果权重，采用比率归一化法将结合自由能值转化为无因次功效系数。然后，综合考虑海洋和淡水环境中PAE的双重生物降解效应值和结构参数，构建了3D-QSAR药效团模型，五种PAE衍生物（DBP−COOH、DBP−CHO、DBP−OH、DINP−NH 2 、DINP−NO 2 ）根据其环境友好性、功能性和稳定性进行筛选。海洋和淡水环境中生物降解模型对5种PAE衍生物生物降解效果的预测分别提高了15.90%、15.84%、27.21%、12.33%和8.32%，以及21.57%、15.21%、20.99%、15.10%和9.74 ％， 分别。通过模拟PAE衍生物分子的光降解路径，发现DBP−OH可以生成。 OH 并为环境中微塑料的光降解提供自由基。
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