摘要
Toxicities （-lgEC50） of 16 fluorobenzene derivants against vibrio qinghaiensis （Q67） were measured systematically,and their quantum chemistry parameters were calculated at the B3LYP/6-311G＊＊ level. Based on the experimental toxicity data and quantum chemistry parameters,2D-QSAR model was proposed,which was validated by variance inflation factors （VIF）,t-value and cross-validation method. At the mean time,comparative molecular force field （CoMFA） based on molecular simulation was used to investigate the toxicity of fluorobenzene derivants. Furthermore,the intoxicating mechanism of fluorobenzene derivants was discussed. To our interest,2D-QSAR and CoMFA models exhibit good prediction ability,with which the toxicity of similar compounds can be predicted. Finally,toxicities （-lgEC50） of 12 fluorobenzene derivants against vibrio qinghaiensis （Q67） were predicted with these models.
Toxicities （-lgEC50） of 16 fluorobenzene derivants against vibrio qinghaiensis （Q67） were measured systematically,and their quantum chemistry parameters were calculated at the B3LYP/6-311G＊＊ level. Based on the experimental toxicity data and quantum chemistry parameters,2D-QSAR model was proposed,which was validated by variance inflation factors （VIF）,t-value and cross-validation method. At the mean time,comparative molecular force field （CoMFA） based on molecular simulation was used to investigate the toxicity of fluorobenzene derivants. Furthermore,the intoxicating mechanism of fluorobenzene derivants was discussed. To our interest,2D-QSAR and CoMFA models exhibit good prediction ability,with which the toxicity of similar compounds can be predicted. Finally,toxicities （-lgEC50） of 12 fluorobenzene derivants against vibrio qinghaiensis （Q67） were predicted with these models.
基金
Supported by the National Natural Science Foundation of China (No. 20977046, 20737001)
