酚类化合物在模拟海水中的生物耗氧特性及其构效相关研究

测定了10种酚类化合物在模拟海水中的ρ(BOD5),并采用一阶价分子连接性指数(1XV)、二阶价分子连接性指数(2XV)、辛醇-水分配系数(lg KOW) 、分子最高占据轨道能(EHOMO)、分子最低空轨道能(ELUMO)和分子偶极距(μ)作为受试化合物的分子结构参数进行构效相关(QSAR)分析.结果表明:在初始质量浓度相同的情况下,烷基酚类化合物的ρ(BOD5)随着取代烷基的增大而减小.同一取代基取代位置不同,ρ(BOD5)也不同.对于同一取代位置,甲基酚的ρ(BOD5)要大于氨基酚.空间参数是影响酚类化合物在模拟海水中耗氧特性的主要因素,化合物的亲脂性对ρ(BOD5)的影响也不容忽视,而电性效应对酚类化合物在模拟海水中ρ(BOD5)的影响表现得并不明显. 

Study on Biologic Oxygen Consumption of Phenols in Simulated Seawater and Its Quantitative Structure-Activity Relationship

Five-day biochemical oxygen demand(BOD5) of 10 phenols in simulated seawater was detected.()1XV,()2XV,lg KOW,EHOMO,ELUMO and μ were used as structure parameters to develop the quantitative structure-activity relationship model. The results showed that under the same initial mass concentration,BOD5 of alkyl phenols decreased with the increasing substituted groups.As to the same substituted group,different substituted place had different BOD5.As to the same substituted place,BOD5 of cresols were more than that of aminophenols.The steric parameters were dominant factors affecting oxygen consumption of phenols in simulated seawater,but the effect of hydrophobic parameters for BOD5 should not be ignored;the effects of electronic parameter for BOD5 was inconspicuous in this research.