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This research was funded by the projects PID2023-150717NB-I00, PDC2021-121203-I00 and PID2022-139874OR-C21 from Ministerio de Ciencia, Innovacion y Universidades in Spain and the PRIES-CM project Ref: Y2020/EMT-6290 from the Comunidad Autonoma de Madrid.

Analysis of institutional authors

Pla, PaulaAuthorAlcami, ManuelAuthorLamsabhi, Al MokhtarCorresponding Author

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October 14, 2024
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Profoxydim in focus: A structural examination of herbicide behavior in gas and aqueous phases

Publicated to:MOLECULES. 29 (18): 4371- - 2024-09-01 29(18), DOI: 10.3390/molecules29184371

Authors: Cobos-Escudero, Maria; Pla, Paula; Cervantes-Diaz, Alvaro; Alonso-Prados, Jose Luis; Sandin-Espana, Pilar; Alcami, Manuel; Lamsabhi, Al Mokhtar

Affiliations

IMDEA Nanociencia, Inst Madrileno Estudios Avanzados Nanociencias, Madrid 28049, Spain - Author
Inst Nacl Invest & Tecnol Agr & Alimentaria INIA C, Unit Plant Protect Prod, Carretera Coruna Km 7, Madrid 28040, Spain - Author
Univ Autonoma Madrid, Fac Ciencias M13, Dept Quim, Madrid 28049, Spain - Author
Univ Autonoma Madrid, Inst Adv Res Chem Sci IAdChem, Madrid 28049, Spain - Author

Abstract

This study investigates the chemical structure of profoxydim, focusing on its E-isomer, the main commercial form. The research aimed to determine the predominant tautomeric forms under various environmental conditions. Using proton and carbon-13 NMR spectroscopy alongside theoretical modeling, we examined tautomers and their conformers in different solvents (MeOD, DMSO, CDCl3, benzene) to mimic gas and aqueous phases. The findings reveal that the enolic form dominates in the gas phase, while the ketonic form prevails in aqueous environments, providing key insights into the herbicide's environmental behavior. We also observed an isomeric transition from E to Z under acidic conditions, which could affect profoxydim's reactivity in natural environments. The theoretical calculations indicated that in acidic conditions, the E and Z forms are nearly degenerate, with the E form remaining dominant in neutral environments. Additionally, QSAR models assessed the toxicity of various tautomers, revealing significant differences that could impact bioactivity and environmental fate. This research offers crucial insights into the structural dynamics of profoxydim, contributing to cyclohexanedione chemistry and the development of more effective herbicides.

Keywords

DfDftIsomerizationPesticidePesticidesProfoxydimTautomerizationToxicitWater

Quality index

Bibliometric impact. Analysis of the contribution and dissemination channel

The work has been published in the journal MOLECULES due to its progression and the good impact it has achieved in recent years, according to the agency Scopus (SJR), it has become a reference in its field. In the year of publication of the work, 2024 there are still no calculated indicators, but in 2023, it was in position , thus managing to position itself as a Q1 (Primer Cuartil), in the category Pharmaceutical Science.

Impact and social visibility

From the perspective of influence or social adoption, and based on metrics associated with mentions and interactions provided by agencies specializing in calculating the so-called "Alternative or Social Metrics," we can highlight as of 2025-08-13:

  • The use, from an academic perspective evidenced by the Altmetric agency indicator referring to aggregations made by the personal bibliographic manager Mendeley, gives us a total of: 1.
  • The use of this contribution in bookmarks, code forks, additions to favorite lists for recurrent reading, as well as general views, indicates that someone is using the publication as a basis for their current work. This may be a notable indicator of future more formal and academic citations. This claim is supported by the result of the "Capture" indicator, which yields a total of: 1 (PlumX).

With a more dissemination-oriented intent and targeting more general audiences, we can observe other more global scores such as:

  • The Total Score from Altmetric: 1.5.
  • The number of mentions on the social network X (formerly Twitter): 2 (Altmetric).

It is essential to present evidence supporting full alignment with institutional principles and guidelines on Open Science and the Conservation and Dissemination of Intellectual Heritage. A clear example of this is:

  • The work has been submitted to a journal whose editorial policy allows open Open Access publication.
  • Assignment of a Handle/URN as an identifier within the deposit in the Institutional Repository: https://repositorio.uam.es/handle/10486/718298

Leadership analysis of institutional authors

There is a significant leadership presence as some of the institution’s authors appear as the first or last signer, detailed as follows: First Author (Cobos-Escudero, Maria) and Last Author (LAMSABHI, AL MOKHTAR).

the author responsible for correspondence tasks has been LAMSABHI, AL MOKHTAR.