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Tytuł pozycji:

A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness.

Tytuł:
A Modified 3D-QSAR Model Based on Ideal Point Method and Its Application in the Molecular Modification of Plasticizers with Flame Retardancy and Eco-Friendliness.
Autorzy:
Zhang H; Alan G. MacDiarmid Institute, College of Chemistry, Jilin University, No. 2699 Qianjin Street, Changchun 130000, China.
Zhao C; Alan G. MacDiarmid Institute, College of Chemistry, Jilin University, No. 2699 Qianjin Street, Changchun 130000, China.
Na H; Alan G. MacDiarmid Institute, College of Chemistry, Jilin University, No. 2699 Qianjin Street, Changchun 130000, China.
Źródło:
Polymers [Polymers (Basel)] 2020 Aug 28; Vol. 12 (9). Date of Electronic Publication: 2020 Aug 28.
Typ publikacji:
Journal Article
Język:
English
Imprint Name(s):
Original Publication: Basel : MDPI
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Contributed Indexing:
Keywords: eco-friendliness; flame retardancy; molecular modification; phthalic acid esters (PAEs); plastics; three-dimensional quantitative structure-activity relationship (3D-QSAR)
Entry Date(s):
Date Created: 20200903 Latest Revision: 20201030
Update Code:
20240104
PubMed Central ID:
PMC7564064
DOI:
10.3390/polym12091942
PMID:
32872093
Czasopismo naukowe
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.
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