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Guest-host complexes of 1-iodochlordecone and β-1-iodo-pentachlorocyclohexane with cyclodextrins as radiotracers of organochlorine pesticides in polluted water

  • Ulises Jáuregui-HazaEmail author
  • Anthuan Ferino-Pérez
  • Juan José Gamboa-Carballo
  • Sarra Gaspard
Environmental and human health issues related to long term contamination by chlordecone in the French West Indies

Abstract

The chlordecone (CLD) and the β-hexachlorocyclohexane (β-HCH) are persistent organic pollutants with a great environmental stability that cause severe affectations to health. The concentration of these pesticides in the environment is low, which represent a problem for their determination, even for the modern analytical methods. The labeling of these compounds with an iodine radioisotope for their use as radiotracers is a potential solution to this problem. The present work studies the interaction of 1-iodochlordecone (I-CLD) and β-1-iodo-pentachlorocyclohexane (I-β-HCH) with cyclodextrins (CDs), during the formation of molecular inclusion complexes pesticide@CDs. The methodology of multiple minima hypersurfaces, quantic calculations based on density functional theory and a topologic study of electronic density were used to corroborate the stability of I-CLD@CDs and I-β-HCH@CDs complexes. Three main types of guest-host complexes in relation to the occlusion grade were observed: with total occlusion, with partial occlusion and external interaction without occlusion. The more stable complexes are obtained when the γ-CD is the host molecule. The formed complexes with radiolabelled pollutants are analogous with the ones reported in previous works. These results confirm the utility of these complexes for the removal of organochlorine pesticides from polluted water and, also, demonstrate the possibility of using the I-CLD and the I-β-HCH as possible radiotracers for these pollutants in further studies with environmental proposes.

Keywords

Labelled organochlorine pesticides Host-guest complexes Radiotracers Multiple minima hypersurfaces Density functional theory Quantum theory of atoms in molecules 

Notes

Acknowledgements

Computational calculations were performed using Wahoo, the cluster of the Centre Commun de Calcul Intensif of the Université des Antilles, Guadeloupe, France. The authors wish to thank Raphael Pasquier, Jacques Laminie and Pascal Poullet for their support with the calculation facilities. The Informatics service of InSTEC at Havana, Cuba, is also gratefully acknowledged. AFP thanks the Cooperation Service of the French Embassy in Cuba for supporting his stay in Guadeloupe.

Funding information

The financial support was from the project CIMPest (CBA-330810-2018-P-1, INTEC, Dominican Republic) and project TATARCOP (InSTEC, Cuba).

Supplementary material

11356_2020_7862_MOESM1_ESM.docx (28 kb)
ESM 1 (DOCX 27 kb)

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Authors and Affiliations

  1. 1.Instituto Tecnológico de Santo Domingo (INTEC)Santo DomingoDominican Republic
  2. 2.Instituto Superior de Tecnologías y Ciencias Aplicadas (InSTEC)Universidad de La HabanaLa HabanaCuba
  3. 3.Laboratoire COVACHIM M2EUniversité des AntillesPointe a PitreFrance

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