Migration mechanism of atrazine in the simulated lake icing process at different freezing temperatures based on density function theory

Atrazine causes concern due to its resistant to biodegradation and could be accumulated in aquatic organisms,causing pollution in lakes.This study measured the concentration of atrazine in ice and the water under ice through a simulated icing experiment and calculated the distribution coefficient K to characterize its migration ability in the freezing process.Furthermore,density functional theory(DFT)calculations were employed to expatiate the migration law of atrazine during icing process.According to the results,it could release more energy into the environment when atrazine staying in water phase(-15.077 kcal/mol)than staying in ice phase(-14.388 kcal/mol),therefore it was beneficial for the migration of atrazine from ice to water.This explains that during the freezing process,the concentration of atrazine in the ice was lower than that in the water.Thermodynamic calculations indicated thatwhen the temperature decreases from268 to 248 K,the internal energy contribution of the compound of atrazine and ice molecule(water cluster)decreases at the same vibrational frequency,resulting in an increase in the free energy difference of the compound from-167.946 to-165.390 kcal/mol.This demonstrated the diminished migratory capacity of atrazine.This study revealed the environmental behavior of atrazine during lake freezing,which was beneficial for the management of atrazine and other pollutants during freezing and environmental protection.

Biodegradation of N,N-dimethylacetamide by Rhodococcus sp.strain B83 isolated from the rhizosphere of pagoda tree

The biodegradation characteristic and potential metabolic pathway for removal of environmental N,N-dimethylacetamide （DMAC） by Rhodococcus sp. strain B83 was studied. Rhodococcus sp. strain B83 was isolated from the rhizosphere of a pagoda tree and proved capable of utilizing DMAC as sole source of carbon and nitrogen. Batch culture studies showed that strain B83 could tolerate up to 25 g/L DMAC and showed distinct growth on possible catabolic intermediates except for acetate. The nitrogen balance analysis revealed that approximately 71% of the initial nitrogen was converted to organic nitrogen. DMAC degradation has led to accumulation of acetate and organic nitrogen, meanwhile traces of nitrate and ammonia was build-up but without nitrite. The growth of strain B83 could be inhibited by adding exogenous acetate. By means of the assay of enzymatic degradation of DMAC, several catabolic intermediates at different intervals were observed and identified. Based on the results obtained from culture solution and enzymatic degradation assay, a detailed pathway is proposed for DMAC biodegradation.