Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale
Synthetic musks (SMs), as an indispensable odor additive, are widely used in various personal care products. However, due to their physico-chemical properties, SMs were detected in various environmental media, even in samples from arctic regions, leading to severe threats to human health (e.g., abor...
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ftmdpi:oai:mdpi.com:/1422-0067/24/3/2768/ 2023-08-20T04:04:43+02:00 Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale Xixi Li Hao Yang Yuanyuan Zhao Qikun Pu Tingzhi Xu Rui Li Yu Li agris 2023-02-01 application/pdf https://doi.org/10.3390/ijms24032768 EN eng Multidisciplinary Digital Publishing Institute Biochemistry https://dx.doi.org/10.3390/ijms24032768 https://creativecommons.org/licenses/by/4.0/ International Journal of Molecular Sciences; Volume 24; Issue 3; Pages: 2768 synthesizability machine learning QSAR DFT human health risk Text 2023 ftmdpi https://doi.org/10.3390/ijms24032768 2023-08-01T08:35:10Z Synthetic musks (SMs), as an indispensable odor additive, are widely used in various personal care products. However, due to their physico-chemical properties, SMs were detected in various environmental media, even in samples from arctic regions, leading to severe threats to human health (e.g., abortion risk). Environmentally friendly and functionally improved SMs have been theoretically designed in previous studies. However, the synthesizability of these derivatives has barely been proven. Thus, this study developed a method to verify the synthesizability of previously designed SM derivatives using machine learning, 2D-QSAR, 3D-QSAR, and high-throughput density functional theory in order to screen for synthesizable, high-performance (odor sensitivity), and environmentally friendly SM derivatives. In this study, three SM derivatives (i.e., D52, D37, and D25) were screened and recommended due to their good performances (i.e., high synthesizability and odor sensitivity; low abortion risk; and bioaccumulation ability in skin keratin). In addition, the synthesizability mechanism of SM derivatives was also analyzed. Results revealed that high intramolecular hydrogen bond strength, electrostatic interaction, qH+ value, energy gap, and low EHOMO would lead to a higher synthesizability of SMs and their derivatives. This study broke the synthesizability bottleneck of theoretically designed environment-friendly SM derivatives and advanced the mechanism of screening functional derivatives. Text Arctic Human health MDPI Open Access Publishing Arctic International Journal of Molecular Sciences 24 3 2768 |
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MDPI Open Access Publishing |
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English |
topic |
synthesizability machine learning QSAR DFT human health risk |
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synthesizability machine learning QSAR DFT human health risk Xixi Li Hao Yang Yuanyuan Zhao Qikun Pu Tingzhi Xu Rui Li Yu Li Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale |
topic_facet |
synthesizability machine learning QSAR DFT human health risk |
description |
Synthetic musks (SMs), as an indispensable odor additive, are widely used in various personal care products. However, due to their physico-chemical properties, SMs were detected in various environmental media, even in samples from arctic regions, leading to severe threats to human health (e.g., abortion risk). Environmentally friendly and functionally improved SMs have been theoretically designed in previous studies. However, the synthesizability of these derivatives has barely been proven. Thus, this study developed a method to verify the synthesizability of previously designed SM derivatives using machine learning, 2D-QSAR, 3D-QSAR, and high-throughput density functional theory in order to screen for synthesizable, high-performance (odor sensitivity), and environmentally friendly SM derivatives. In this study, three SM derivatives (i.e., D52, D37, and D25) were screened and recommended due to their good performances (i.e., high synthesizability and odor sensitivity; low abortion risk; and bioaccumulation ability in skin keratin). In addition, the synthesizability mechanism of SM derivatives was also analyzed. Results revealed that high intramolecular hydrogen bond strength, electrostatic interaction, qH+ value, energy gap, and low EHOMO would lead to a higher synthesizability of SMs and their derivatives. This study broke the synthesizability bottleneck of theoretically designed environment-friendly SM derivatives and advanced the mechanism of screening functional derivatives. |
format |
Text |
author |
Xixi Li Hao Yang Yuanyuan Zhao Qikun Pu Tingzhi Xu Rui Li Yu Li |
author_facet |
Xixi Li Hao Yang Yuanyuan Zhao Qikun Pu Tingzhi Xu Rui Li Yu Li |
author_sort |
Xixi Li |
title |
Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale |
title_short |
Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale |
title_full |
Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale |
title_fullStr |
Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale |
title_full_unstemmed |
Synthesis of Synthetic Musks: A Theoretical Study Based on the Relationships between Structure and Properties at Molecular Scale |
title_sort |
synthesis of synthetic musks: a theoretical study based on the relationships between structure and properties at molecular scale |
publisher |
Multidisciplinary Digital Publishing Institute |
publishDate |
2023 |
url |
https://doi.org/10.3390/ijms24032768 |
op_coverage |
agris |
geographic |
Arctic |
geographic_facet |
Arctic |
genre |
Arctic Human health |
genre_facet |
Arctic Human health |
op_source |
International Journal of Molecular Sciences; Volume 24; Issue 3; Pages: 2768 |
op_relation |
Biochemistry https://dx.doi.org/10.3390/ijms24032768 |
op_rights |
https://creativecommons.org/licenses/by/4.0/ |
op_doi |
https://doi.org/10.3390/ijms24032768 |
container_title |
International Journal of Molecular Sciences |
container_volume |
24 |
container_issue |
3 |
container_start_page |
2768 |
_version_ |
1774715102091542528 |