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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ftdoajarticles:oai:doaj.org/article:5f63c1ce421b453599cb3e7121302636 2023-05-15T15:08:15+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 2023-02-01T00:00:00Z https://doi.org/10.3390/ijms24032768 https://doaj.org/article/5f63c1ce421b453599cb3e7121302636 EN eng MDPI AG https://www.mdpi.com/1422-0067/24/3/2768 https://doaj.org/toc/1661-6596 https://doaj.org/toc/1422-0067 doi:10.3390/ijms24032768 1422-0067 1661-6596 https://doaj.org/article/5f63c1ce421b453599cb3e7121302636 International Journal of Molecular Sciences, Vol 24, Iss 2768, p 2768 (2023) synthesizability machine learning QSAR DFT human health risk Biology (General) QH301-705.5 Chemistry QD1-999 article 2023 ftdoajarticles https://doi.org/10.3390/ijms24032768 2023-02-12T01:26:21Z 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 E HOMO 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. Article in Journal/Newspaper Arctic Human health Directory of Open Access Journals: DOAJ Articles Arctic International Journal of Molecular Sciences 24 3 2768 |
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Directory of Open Access Journals: DOAJ Articles |
op_collection_id |
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language |
English |
topic |
synthesizability machine learning QSAR DFT human health risk Biology (General) QH301-705.5 Chemistry QD1-999 |
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synthesizability machine learning QSAR DFT human health risk Biology (General) QH301-705.5 Chemistry QD1-999 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 Biology (General) QH301-705.5 Chemistry QD1-999 |
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 E HOMO 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 |
Article in Journal/Newspaper |
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 |
MDPI AG |
publishDate |
2023 |
url |
https://doi.org/10.3390/ijms24032768 https://doaj.org/article/5f63c1ce421b453599cb3e7121302636 |
geographic |
Arctic |
geographic_facet |
Arctic |
genre |
Arctic Human health |
genre_facet |
Arctic Human health |
op_source |
International Journal of Molecular Sciences, Vol 24, Iss 2768, p 2768 (2023) |
op_relation |
https://www.mdpi.com/1422-0067/24/3/2768 https://doaj.org/toc/1661-6596 https://doaj.org/toc/1422-0067 doi:10.3390/ijms24032768 1422-0067 1661-6596 https://doaj.org/article/5f63c1ce421b453599cb3e7121302636 |
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_ |
1766339644789620736 |