Product prediction and toxicity assessment of halogen-containing flame retardants degraded by UV/hypochlorous acid systems based on Gaussian and ECOSAR models
Halogen-containing flame retardants are extensively used in the production of various electronic products,which will inevitably be discharged into surface water,causing cumulative pollution,and threatening the safety of the aquatic environment for their persistent stability and biological toxicity.Thus,it is urgent to explore effective degradation and detoxification methods.In this study,the Gaussian and ECOSAR models were employed to predict the performance of three typical halogen-containing flame retardants including TCBPA(tetrachlorobisphenol A),TBBPA(tetrabromobisphenol A),and DBDPE(decabromodiphenylethane)in ultraviolet excited hypochlorous acid(UV/C1)systems for evaluating their photocatalytic oxidation degradation pathways and products toxicity.The results showed that the chlorine-containing radicals(RCS)and hydroxyl radicals(·OH)in the UV/C1 system were prone to attack the sites with lower bond energy and higher Fukui index on the molecular structure of the flame retardant,which promoted the degradation of flame retardants through the cleavage of C—C1 Bonds,C—Br bonds,C-C bonds,etc.Meanwhile,the ECOSAR model was used to evaluate the acute toxicity LC50-96 h of the degradation products,which were all lower than 100 mg·L-1,and proved the effectiveness of halogen-containing flame retardants in the UV/C1 process and reduced their environmental hazards.Therefore,the combined analysis method of Gaussian calculation and ECOSAR model conveniently predicted the degradation path and product toxicity characteristics of flame retardants,and provided new insights into further revealing the mechanism of photocatalytic oxidation degradation of halogen-containing flame retardants in UV/C1 system.
万方数据
维普
