RESUMEN

Diclofenac is one of the most frequently consumed over-the-counter anti-inflammatory agents globally, and several reports have confirmed its global ubiquity in several environmental compartments. Therefore, the need to develop more efficient monitoring/sensing devices with high detection limits is still needed. Herein, quantum mechanical simulations using density functional theory (DFT) computations have been utilized to evaluate the nanosensing efficacy and probe the applicability of Ga12As12 nanostructure and its engineered derivatives (halogen encapsulation F, Br, Cl) as efficient adsorbent/sensor materials for diclofenac. Based on the DFT computations, it was observed that diclofenac preferred to interact with the adsorbent material by assuming a flat orientation on the surface while interacting via its hydrogen atoms with the As atoms at the corner of the GaAs cage forming a polar covalent As-H bond. The adsorption energies were observed to be in the range of -17.26 to -24.79 kcal/mol and therefore suggested favorable adsorption with the surface. Nonetheless, considerable deformation was observed for the Br-encapsulated derivative, and therefore, its adsorption energy was observed to be positive. Additionally, encapsulation of the GaAs nanoclusters with halogens (F and Cl) enhanced the sensing attributes by causing a decrease in the energy gap of the nanocluster. And therefore, this suggests the feasibility of the studied materials as potentiometric sensor materials. These findings could offer some implications for the potential application of GaAs and their halogen-encapsulated derivatives for electronic technological applications.

RESUMEN

The concentrations and compositional patterns of the USEPA 16 polycyclic aromatic hydrocarbons were investigated in three commercially available fish species, Chrysichthys nigrodigitatus, Cynoglossus senegalensis and Polydactylus quadratifilis, from the Bonny and Cross River systems in the eastern Niger Delta of Nigeria. The objective of the study was to provide useful information on the levels and sources of polycyclic aromatic hydrocarbons (PAHs) and the associated risks with their consumption. The 16 PAHs in the fish samples were extracted by ultrasonication with hexane/dichloromethane, and the concentrations of PAHs in the extracts were quantified by gas chromatography-mass spectrometry. The measured concentrations of the Æ©16 PAHs in Chrysichthys nigrodigitatus, Polydactylus quadratifilis and Cynoglossus senegalensis ranged from 106 to 491, from 43.1 to 1734 and from 96.4 to 937 µg kg(-1) in the Bonny River system and from 20.0 to 975, from 24.7 to 506 and from 24.9 to 387 µg kg(-1) in the Cross River system, respectively. The compositional patterns of the PAHs showed that the three- and four-ringed PAHs were the major contributors to the PAH burden in these fish species. The diagnostic ratios indicate that the PAHs in these fish samples originated mainly from combustion processes. The health risk assessment, as determined from the benzo[a]pyrene potency equivalent factor, margin of exposure and incremental lifetime cancer risk, indicates that PAHs in the majority of these fish species can induce potential carcinogenic effects.

Asunto(s)

Peces , Contaminación de Alimentos/análisis , Hidrocarburos Policíclicos Aromáticos/análisis , Contaminantes Químicos del Agua/análisis , Adulto , Animales , Monitoreo del Ambiente , Estuarios , Cromatografía de Gases y Espectrometría de Masas , Humanos , Neoplasias , Nigeria , Medición de Riesgo , Ríos

RESUMEN

The effects of culinary practices such as boiling, frying, and grilling on the proximate compositions and concentrations of metals (Cd, Pb, Cr, Zn, Fe, Cu, Mn, Ni, and Hg) in commonly consumed fish species from the Nigerian coastal waters were investigated. The selected fish species were Polydactylus quadratifilis, Chrysicthys nigrodigitatus and Cynoglossus senegalensis. The culinary practices lead to increased protein, fat, and ash contents and decreased moisture contents of these fish species. The culinary practices resulted significant increase in the concentrations of most of the studied metals and decrease in the concentrations of Fe, Cr, and Pb in some fish types. The concentrations and estimated dietary intakes of Cd, Pb, Cr, Zn, Fe, Cu, Mn, Ni, and Hg from consumption of the processed fish were within their statutory safe limits. The individual metal target hazard quotient (THQ) values and the total THQs were less than 1 which indicates that no health risks would arise from the long-term consumption of these fish species.