Evidence map›Paper›PMID 36769089›Full record

ArticleInternational journal of molecular sciences2023

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

Abstract read
PubMed Full text at PMC Publisher
In one paragraph

Article in International journal of molecular sciences, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

0numbers the graph read from it
0cells of the map it votes in
1citing papers in PubMed
–field-weighted citation impact
1 · What the graph read from it

What it found

Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.

The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.

2 · The registry

The trial behind it

Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.

Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.

3 · Its place in the literature

Who cites it

1 citing paper in PubMed.

  1. Article
4 · The record

Corrections and comments

PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.

5 · Who and what money

Authors and funding

7 authors.

Xixi LiState Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Hao YangMOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, China.
Yuanyuan ZhaoMOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, China.
Qikun PuMOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, China.
Tingzhi XuMOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, China.
Rui LiState Key Laboratory of Environmental Criteria and Risk Assessment, Chinese Research Academy of Environmental Sciences, Beijing 100012, China.
Yu LiMOE Key Laboratory of Resources and Environmental Systems Optimization, North China Electric Power University, Beijing 102206, China.

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

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

Indexed as

CosmeticsBioaccumulationHumansModels, TheoreticalOdorantsQuantitative Structure-Activity RelationshipReceptor Protein-Tyrosine KinasesReceptors, CholinergicCosmeticsReceptor Protein-Tyrosine KinasesReceptors, CholinergicDFThuman health riskmachine learningQSARsynthesizability

Identifiers

PMID36769089
PMCPMC9917709

What OpenQuestion holds

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Registered trials

None linked

Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.