Control Strategies of Plastic Biodegradation through Adjusting Additives Ratios Using In Silico Approaches Associated with Proportional Factorial Experimental Design
Abstract
:1. Introduction
2. Materials and Methods
2.1. Biodegradability Assessment of the Plastic Component PS and Its Additives Using Molecular Docking and Molecular Dynamics Simulations
2.2. Proportional Factorial Experimental Design Method for Screening the Proportioning Scheme of Plastic Components Affecting Biodegradability
3. Results and Discussion
3.1. Biodegradability Features of Plastics Using the Entire Factorial Experimental Design Group’s Distribution Proportion Scheme
3.2. Analysis of the Primary Impacts of Plastic Additives and Their Interactions on the Biodegradability of Plastics
3.2.1. Biodegradation Characteristics of Plastics under an Additive Combination Scheme Using a Full Factorial Design
3.2.2. The Effect of Plastic Additives on the Biodegradability of Polymers Was Investigated
3.3. Factorial Analysis and Molecular Dynamics Simulation Were Used to Investigate the Mechanism of Plastic Biodegradation
3.3.1. Molecular Dynamics Simulation-Based Mechanism Investigation of the Biodegradation Effect of Polystyrene 5 Polymers
3.3.2. Total Factor and Amino Acid Residue Analysis Were Used to Investigate the Mechanism of Biodegradation of Polystyrene 5 Polymers
3.3.3. Based on Factorial Design Verification, We Examined the Biodegradation Mechanism of the Polystyrene 5 Polymer
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Compositions | Chemicals | Molecular Formula | CAS Number |
---|---|---|---|
Plastic Matrix | Polystyrene | (C8H8)n, n = 5 | 100-42-5 |
Plasticizers (A) | Diethylhexyl phthalate (1) | C24H38O4 | 117-81-7 |
Diisononyl phthalate (2) | C26H42O4 | 28553-12-0 | |
Antioxidants (B) | Acetone diphenylamine (1) | C15H17NO | 68412-48-6 |
Nonyl phenol (2) | C15H24O | 25154-52-3 | |
Light stabilizers (C) | 2-(2H-benzotriazol-2-yl)-4,6-di-tert-pentylphenol (1) | C22H29N3O | 25973-55-1 |
Bumetrizole (2) | C17H18N3OCl | 3896-11-5 | |
Heat stabilizers (D) | Calcium stearate (1) | C36H70O4Ca | 1592-23-0 |
Zinc stearate (2) | C36H70O4Zn | 557-05-1 | |
Flame retardants (E) | Decabromodiphenyl ether (1) | C12Br10O | 1163-19-5 |
Tetrabromobisphenol A (2) | C15H12Br4O2 | 79-94-7 | |
Lubricants (F) | Oleamide (1) | C18H35NO | 301-02-0 |
Stearic acid (2) | C18H36O2 | 57-11-4 | |
Fillers (G) | Calcium carbonate (1) | CaCO3 | 471-34-1 |
Calcium sulfate (2) | CaSO4 | 10101-41-4 |
Compositions | Chemicals | Molecular Formula | CAS Number |
---|---|---|---|
Plastic Matrix | Polystyrene | (C8H8)n, n = 5 | 100-42-5 |
Plasticizers (A) | None (0) | - | - |
Diisononyl phthalate (1) | C26H42O4 | 28553-12-0 | |
Antioxidants (B) | None (0) | - | - |
Acetone diphenylamine (1) | C15H17NO | 68412-48-6 | |
Light stabilizers (C) | None (0) | - | - |
Bumetrizole (1) | C17H18N3OCl | 3896-11-5 | |
Heat stabilizers (D) | None (0) | - | - |
Zinc stearate (1) | C36H70O4Zn | 557-05-1 | |
Flame retardants (E) | None (0) | - | - |
Tetrabromobisphenol A (1) | C15H12Br4O2 | 79-94-7 | |
Lubricants (F) | None (0) | - | - |
Oleamide (1) | C18H35NO | 301-02-0 |
No. | Combination | Binding Energy (kJ/mol) | Change Rate (%) | No. | Combination | Binding Energy (kJ/mol) | Change Rate (%) |
---|---|---|---|---|---|---|---|
Blank Group | − | −100.374 | − | Blank Group | − | −100.374 | − |
1 | 2122121 | −165.347 | 64.73 | 65 | 1211212 | −127.231 | 26.76 |
2 | 1212111 | −159.899 | 59.30 | 66 | 2121112 | −139.953 | 39.43 |
3 | 2222111 | −171.493 | 70.85 | 67 | 1222212 | −146.936 | 46.39 |
4 | 2211222 | −149.510 | 48.95 | 68 | 1121221 | −110.175 | 9.76 |
5 | 1212121 | −149.627 | 49.07 | 69 | 2222212 | −181.704 | 81.03 |
6 | 2111211 | −176.630 | 75.97 | 70 | 2211112 | −149.459 | 48.90 |
7 | 1212211 | −189.748 | 89.04 | 71 | 2222112 | −182.239 | 81.56 |
8 | 1122122 | −115.771 | 15.34 | 72 | 2222222 | −188.257 | 87.56 |
9 | 1211121 | −165.639 | 65.02 | 73 | 2222211 | −147.114 | 46.57 |
10 | 2211122 | −116.508 | 16.07 | 74 | 2122222 | −118.484 | 18.04 |
11 | 2122211 | −167.863 | 67.24 | 75 | 1211111 | −129.242 | 28.76 |
12 | 2211211 | −168.668 | 68.04 | 76 | 2212121 | −101.028 | 0.65 |
13 | 2211212 | −139.039 | 38.52 | 77 | 2211121 | −139.678 | 39.16 |
14 | 2111122 | −133.583 | 33.09 | 78 | 1222121 | −135.564 | 35.06 |
15 | 1111122 | −146.259 | 45.71 | 79 | 2121121 | −166.372 | 65.75 |
16 | 1121222 | −142.824 | 42.29 | 80 | 1222211 | −168.897 | 68.27 |
17 | 2221221 | −149.945 | 49.39 | 81 | 1222222 | −179.741 | 79.07 |
18 | 1111211 | −186.012 | 85.32 | 82 | 2121122 | −139.483 | 38.96 |
19 | 2111212 | −140.396 | 39.87 | 83 | 1212122 | −153.210 | 52.64 |
20 | 1211222 | −122.226 | 21.77 | 84 | 1221212 | −174.317 | 73.67 |
21 | 1111112 | −159.221 | 58.63 | 85 | 1122211 | −175.672 | 75.02 |
22 | 2211221 | −176.404 | 75.75 | 86 | 2122221 | −164.832 | 64.22 |
23 | 1212221 | −162.598 | 61.99 | 87 | 1121122 | −143.276 | 42.74 |
24 | 1221112 | −133.649 | 33.15 | 88 | 1111111 | −168.066 | 67.44 |
25 | 1211211 | −146.415 | 45.87 | 89 | 2212211 | −145.248 | 44.71 |
26 | 2111222 | −104.090 | 3.70 | 90 | 2121212 | −108.537 | 8.13 |
27 | 1121212 | −162.534 | 61.93 | 91 | 1222111 | −126.167 | 25.70 |
28 | 1121211 | −124.222 | 23.76 | 92 | 1122111 | −162.668 | 62.06 |
29 | 2211111 | −185.857 | 85.16 | 93 | 1112211 | −156.718 | 56.13 |
30 | 2112211 | −151.042 | 50.48 | 94 | 1111222 | −130.514 | 30.03 |
31 | 2122111 | −156.230 | 55.65 | 95 | 1212222 | −185.417 | 84.73 |
32 | 2112112 | −144.408 | 43.87 | 96 | 1112122 | −172.772 | 72.13 |
33 | 1122212 | −171.231 | 70.59 | 97 | 2111221 | −153.231 | 52.66 |
34 | 1111212 | −160.521 | 59.92 | 98 | 1112212 | −137.189 | 36.68 |
35 | 1222221 | −80.943 | −19.36 | 99 | 2212111 | −173.947 | 73.30 |
36 | 1221222 | −133.329 | 32.83 | 100 | 1212212 | −166.364 | 65.74 |
37 | 1222122 | −126.188 | 25.72 | 101 | 1112111 | −179.134 | 78.47 |
38 | 2112122 | −143.624 | 43.09 | 102 | 2221112 | −160.316 | 59.72 |
39 | 2122122 | −174.420 | 73.77 | 103 | 1121111 | −156.163 | 55.58 |
40 | 2111121 | −117.572 | 17.13 | 104 | 1211112 | −162.505 | 61.90 |
41 | 2111111 | −176.795 | 76.14 | 105 | 2222122 | −133.804 | 33.31 |
42 | 2121222 | −149.533 | 48.98 | 106 | 1121121 | −135.199 | 34.70 |
43 | 1222112 | −163.450 | 62.84 | 107 | 1122112 | −187.302 | 86.60 |
44 | 2212122 | −140.908 | 40.38 | 108 | 2122112 | −122.819 | 22.36 |
45 | 2221212 | −143.580 | 43.05 | 109 | 2222221 | −101.376 | 1.00 |
46 | 1221221 | −129.625 | 29.14 | 110 | 1122221 | −169.289 | 68.66 |
47 | 2121211 | −175.918 | 75.26 | 111 | 2221122 | −172.425 | 71.78 |
48 | 2212221 | −172.734 | 72.09 | 112 | 2222121 | −157.271 | 56.68 |
49 | 2112212 | −163.466 | 62.86 | 113 | 2112111 | −159.225 | 58.63 |
50 | 1221121 | −171.508 | 70.87 | 114 | 1212112 | −151.288 | 50.72 |
51 | 1112221 | −180.381 | 79.71 | 115 | 2212222 | −175.982 | 75.33 |
52 | 2112221 | −164.344 | 63.73 | 116 | 2122212 | −192.483 | 91.77 |
53 | 2212212 | −155.909 | 55.33 | 117 | 2212112 | −163.769 | 63.16 |
54 | 1211122 | −157.855 | 57.27 | 118 | 1122222 | −158.070 | 57.48 |
55 | 2112121 | −174.158 | 73.51 | 119 | 1221211 | −160.681 | 60.08 |
56 | 1111221 | −120.981 | 20.53 | 120 | 1121112 | −170.986 | 70.35 |
57 | 1112121 | −151.498 | 50.93 | 121 | 1112222 | −124.770 | 24.31 |
58 | 2221121 | −186.537 | 85.84 | 122 | 2112222 | −163.022 | 62.41 |
59 | 2221111 | −106.280 | 5.88 | 123 | 1112112 | −138.551 | 38.03 |
60 | 1111121 | −104.089 | 3.70 | 124 | 1211221 | −159.955 | 59.36 |
61 | 1122121 | −132.955 | 32.46 | 125 | 1221111 | −168.355 | 67.73 |
62 | 2221222 | −84.160 | −16.15 | 126 | 2111112 | −104.542 | 4.15 |
63 | 2221211 | −172.479 | 71.84 | 127 | 2121221 | −159.279 | 58.69 |
64 | 2121111 | −151.320 | 50.76 | 128 | 1221122 | −161.112 | 60.51 |
Plastic Composition | Binding Energy (kJ/mol) |
---|---|
(C8H8)n, n = 5 | −100.374 |
Diisononyl phthalate | −183.324 |
Acetone diphenylamine | −146.232 |
Bumetrizole | −153.988 |
Zinc stearate | −143.404 |
Tetrabromobisphenol A | −164.449 |
Oleamide | −186.741 |
Calcium sulfate | −144.624 |
No. | Combination | Binding Energy (kJ/mol) | Change Rate (%) | No. | Combination | Binding Energy (kJ/mol) | Change Rate (%) |
---|---|---|---|---|---|---|---|
No. 116-1 | 000111 | −173.410 | 72.76 | No. 116-33 | 100010 | −161.165 | 60.56 |
No. 116-2 | 000110 | −184.535 | 83.85 | No. 116-34 | 001001 | −173.560 | 72.91 |
No. 116-3 | 001110 | −148.113 | 47.56 | No. 116-35 | 110001 | −176.420 | 75.76 |
No. 116-4 | 010110 | −146.021 | 45.48 | No. 116-36 | 110011 | −135.375 | 34.87 |
No. 116-5 | 101011 | −158.323 | 57.73 | No. 116-37 | 010111 | −153.645 | 53.07 |
No. 116-6 | 010100 | −112.337 | 11.92 | No. 116-38 | 011010 | −133.981 | 33.48 |
No. 116-7 | 100111 | −165.617 | 65.00 | No. 116-39 | 000100 | −152.368 | 51.80 |
No. 116-8 | 001010 | −163.996 | 63.38 | No. 116-40 | 110000 | −153.090 | 52.52 |
No. 116-9 | 000101 | −163.734 | 63.12 | No. 116-41 | 101000 | −158.225 | 57.64 |
No. 116-10 | 110111 | −162.456 | 61.85 | No. 116-42 | 011100 | −144.108 | 43.57 |
No. 116-11 | 111000 | −134.082 | 33.58 | No. 116-43 | 101101 | −186.196 | 85.50 |
No. 116-12 | 101111 | −159.050 | 58.46 | No. 116-44 | 001111 | −144.039 | 43.50 |
No. 116-13 | 111111 | −175.752 | 75.10 | No. 116-45 | 101010 | −165.794 | 65.18 |
No. 116-14 | 010000 | −139.483 | 38.96 | No. 116-46 | 110101 | −146.067 | 45.52 |
No. 116-15 | 010001 | −150.620 | 50.06 | No. 116-47 | 111110 | −150.120 | 49.56 |
No. 116-16 | 000000 | −100.374 | - | No. 116-48 | 010101 | −121.953 | 21.50 |
No. 116-17 | 100110 | −160.875 | 60.28 | No. 116-49 | 111011 | −180.120 | 79.45 |
No. 116-18 | 001100 | −178.409 | 77.74 | No. 116-50 | 110010 | −169.788 | 69.16 |
No. 116-19 | 101100 | −127.301 | 26.83 | No. 116-51 | 111010 | −140.016 | 39.49 |
No. 116-20 | 011000 | −166.234 | 65.61 | No. 116-52 | 111001 | −153.551 | 52.98 |
No. 116-21 | 001101 | −156.825 | 56.24 | No. 116-53 | 011111 | −151.653 | 51.09 |
No. 116-22 | 111101 | −161.370 | 60.77 | No. 116-54 | 011110 | −164.654 | 64.04 |
No. 116-23 | 011001 | −139.879 | 39.36 | No. 116-55 | 110100 | −157.329 | 56.74 |
No. 116-24 | 101001 | −157.547 | 56.96 | No. 116-56 | 100100 | −157.288 | 56.70 |
No. 116-25 | 011011 | −149.624 | 49.07 | No. 116-57 | 001000 | −160.944 | 60.34 |
No. 116-26 | 100001 | −159.186 | 58.59 | No. 116-58 | 110110 | −152.739 | 52.17 |
No. 116-27 | 001011 | −137.040 | 36.53 | No. 116-59 | 000011 | −143.545 | 43.01 |
No. 116-28 | 100000 | −112.544 | 12.12 | No. 116-60 | 100101 | −163.517 | 62.91 |
No. 116-29 | 000010 | −156.999 | 56.41 | No. 116-61 | 010010 | −170.14 | 69.51 |
No. 116-30 | 010011 | −149.525 | 48.97 | No. 116-62 | 011101 | −119.86 | 19.41 |
No. 116-31 | 000001 | −124.866 | 24.40 | No. 116-63 | 101110 | −164.943 | 64.33 |
No. 116-32 | 100011 | −161.298 | 60.70 | No. 116-64 | 111100 | −182.603 | 81.92 |
Contribution Rate | Percentage (%) |
---|---|
Main effect | 20.68 |
Second-order interaction effects | 25.16 |
third-order interaction effects | 54.16 |
Total | 100 |
Groups | Combination | No Bonded Interaction | Interaction Amino Acids | Number |
---|---|---|---|---|
No. 116–16 | None | Mixed Pi/Alkyl Hydrophobic | PRO145, PRO93, PRO20 | 4 |
No. 116–42 | B*C*D | Pi-Alkyl Hydrophobic Mixed Pi/Alkyl Hydrophobic | ALA87, PRO46, GLN55, GLY56, THR57, ALA58, TYR180 | 3 4 |
No. 116–28 | A | Hydrogen Bonds (no classical) Pi-Alkyl Hydrophobic | GLY56, ALA58, ALA87, ILE60, ASN59 | 1 |
5 | ||||
No. 116–30 | B*E*F | Hydrogen Bonds Mixed Pi/Alkyl Hydrophobic | GLY56, ALA91, ALA87, ILE9, PRO46 | 1 |
5 | ||||
No. 116–45 | A*C*E | Mixed Pi/Alkyl Hydrophobic | ALA87, ALA91, LEU78, LEU95, ILE9, THR43, ILE60 | 8 |
Groups | PAE Substitutes | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
DBP-CHO | DBP-COOH | DBP-OH | DINP-NH2 | DINP-NO2 | ||||||
Change Rate (%) | Change Rate (%) | Change Rate (%) | Change Rate (%) | Change Rate (%) | ||||||
No. 116–28 (A) | −181.290 | 80.61% | −123.126 | 22.67% | −132.944 | 32.45% | −151.873 | 51.31% | −167.071 | 66.45% |
No. 116–40 (A*B) | −159.726 | 59.13% | −157.740 | 57.15% | −175.469 | 74.82% | −139.738 | 39.22% | −156.185 | 55.60% |
No. 116–26 (A*F) | −186.207 | 85.51% | −164.083 | 63.47% | −166.870 | 66.25% | −155.496 | 54.92% | −146.213 | 45.67% |
No. 116–45 (A*C*E) | −153.546 | 52.97% | −138.699 | 38.18% | −163.177 | 62.57% | −134.371 | 33.87% | −161.306 | 60.70% |
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Zhang, H.; Hou, Y.; Zhao, W.; Na, H. Control Strategies of Plastic Biodegradation through Adjusting Additives Ratios Using In Silico Approaches Associated with Proportional Factorial Experimental Design. Int. J. Environ. Res. Public Health 2022, 19, 5670. https://doi.org/10.3390/ijerph19095670
Zhang H, Hou Y, Zhao W, Na H. Control Strategies of Plastic Biodegradation through Adjusting Additives Ratios Using In Silico Approaches Associated with Proportional Factorial Experimental Design. International Journal of Environmental Research and Public Health. 2022; 19(9):5670. https://doi.org/10.3390/ijerph19095670
Chicago/Turabian StyleZhang, Haigang, Yilin Hou, Wenjin Zhao, and Hui Na. 2022. "Control Strategies of Plastic Biodegradation through Adjusting Additives Ratios Using In Silico Approaches Associated with Proportional Factorial Experimental Design" International Journal of Environmental Research and Public Health 19, no. 9: 5670. https://doi.org/10.3390/ijerph19095670