Quantitative Structure-activity Relationship Research Of Typical Aromatic Compounds Toxicity To Anaerobic Digestion

Anaerobic digestion process of organic wastes can not only reduce the pollution of the environment,but also can produce clean bio-gas.However,it is often part of the organic waste containing aromatic compounds which affect on the anaerobic gas production performance.Relevant studies have shown that the properties of aromatic compounds is determined by its molecular structure,so it is very important to establish quantitative structure-activity relationship between aromatic compounds with quantum chemical parameters and aromatic compounds for anaerobic microbial toxicity,the quantitative structure-activity relationship can be illustrated aromatic compounds on anaerobic microorganisms toxicity mechanism from the microscopic view.In addition,with quantitative structure-activity relationship can be predicted to have a similar structure to the compounds of anaerobic microorganisms toxicity,which not only save costs,shorten the research cycle,and provide theoretical support for developing new compounds of the green.The research contents and conclusions mainly include the following three parts:(1)The effect of 30d's cumulative gas production content of anaerobic microbe on the 19 kinds of aromatic compounds had been studied using batch anaerobic digestion experiment,and anaerobic microorganisms as the test species.In addition,by 72h-EC50 values as the standard to compare the size of toxicity of the 19 kinds of aromatic compounds.The results showed that there are 9 kinds of aromatic compounds can be biodegradable,and the remaining 10 kinds of aromatic compounds difficult to be biodegradable,most phenols can be degraded,and containing chlorine of aromatic compounds difficult to be degraded;19 kinds of aromatic structure content toxicity of pentachlorophenol in maximum,hydroquinone toxicity is minimal.(2)Establish a linear relationship between single quantum chemical parameters of aromatic compounds and the 72h-EC50 of aromatic compounds for anaerobic microorganisms.The results showed that the-lgEC50 and logKow,?,MR and En were highly positive linear correlation,indicating that the toxicity of aromatic compound for anaerobic microorganisms increased with these quantum structural parameters larger enhanced;-lgEC50 is highly negative linear correlation between the log S and TE,indicating that the toxicity of aromatic compound for anaerobic microorganisms decreased with these quantum structural parameters larger enhanced.(3)Using multiple linear stepwise regression method to establish the QSAR model of multiple quantum structure parameters and-lgEC50,and analysis of the internal of QSAR model simulation ability,stability.Established QSAR models of-lgEC50 and logKow,? and En,the R was 0.980,the VIF between 1 and 10,the Q_t~2 was 0.9653>0.7,indicating that the model has strong capability of internal simulation,high stability and high external forecasting ability.