abstract
Carbaryl, a member of the carbamate pesticide family, can contaminate soil, water, and the food chain and pose a health risk. This work aims to identify safer extraction solvents for carbaryl extraction from water and vegetable samples. We employed the conductor-like screening model for real solvents (COSMO-RS) to streamline the screening process and minimize the need for extensive trial-and-error experiments. Initial design and screening of hydrophobic eutectic mixtures were done by considering the possible combinations of 65 hydrogen bond donors and 34 hydrogen bond acceptors at a 1:1 M ratio, producing 2210 possible mixtures. Experimental validation revealed that thymol and decanoic acid-based eutectic mixtures exhibited the highest extraction efficiency (77-83 %). We also evaluated the efficiency and stability of the hydrogen bond formation between the original components of the solvents by quantum chemistry. Accordingly, DecA: OctA demonstrated the most stable hydrogen bonding, leading to enhanced interactions with carbaryl. The method achieved a detection limit of 0.2 g/mu L and reproducibility (RSD%) of 3.5 % using the selected solvent. Additionally, the cytotoxicity of the selected solvents was assessed by MTT assay against normal fibroblast cells, indicating moderate cytotoxicity with IC50 values between 1.35 and 5.80 mM.
keywords
LIQUID-LIQUID-EXTRACTION; MULTI-RESIDUE METHOD; PERFORMANCE; TOXICITY; COMPONENTS; ENTROPIES; MIXTURES; PHASE
subject category
Engineering
authors
Fattahi, N; Shiri, F; Zohrabi, P; Sosa, FHB; Hashemi, B; Karimi, P
our authors
Filipe Hobi Bordon Sosa
Junior ResearcherProjects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
Collaboratory for Emerging Technologies, CoLab (EMERGING TECHNOLOGIES)
acknowledgements
The authors gratefully acknowledge the Research Council of Kermanshah University of Medical Sciences for the financial support (Grant Number: 4010375) . This work was also partly developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020 (DOI 10.54499/UIDB/50011/2020) , UIDP/50011/2020 (DOI 10.54499/UIDP/50011/2020) & LA/P/0006/2020 (DOI 10.54499/LA/P/0006/2020) , financed by national funds through the FCT/MCTES (PIDDAC) . Filipe H. B. Sosa acknowledge FCT for the research contract CEECIND/07209/2022 (DOI 10.54499/2022.07209.CEECIND/CP1720/CT0019) under the Scientific Stimulus - Individual Call.