Molecular Dynamics Simulation on the Sorption and Mobility of Sulfamethoxypyridazine in Indian Soils
摘要
Antibiotic resistance is a serious issue in the contemporary world due to its pervasive usage. Around 70–90% of the used antibiotics are excreted in their parental form and contaminate the soil, water, and other environment. Sulfonamide antibiotics are one of the most commonly detected ones in the environment. Sulfamethoxypyridazine (SMXP) is one of the most important antibiotics under the sulfonamide group which is used as a veterinary/human drug. Sorption and leaching are the two most important processes that regulate the movement of antibiotics through the soil profile. In this investigation, sorption studies on sulfamethoxypyridazine were carried out by the batch equilibration technique as per OECD guidelines. Sorption was higher in entisol (average Kd value of 1.52 to 2.33) because of higher clay content as compared to inceptisol (average Kd value of 0.83 to 1.37). The effects of temperature and organic matter on sorption were studied. The temperature had a negative relation with sorption, and organic manure had a positive relation with sorption. The sorption data were best fitted to the Langmuir model. On the contrary, the mobility of sulfamethoxypyridazine was higher in the inceptisol than entisol. The potential of this antibiotic to move towards groundwater was found to be moderate (GUS value 2.29 for inceptisol soil). In the Monte Carlo simulation and molecular dynamics study, a high negative sorption energy was obtained, which also supports the moderate leaching potential of SMXP. So, soils with low organic carbon and clay content can increase their risk to the environment due to their contribution to antibiotic resistance.