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分别测定了取代苯胺和苯酚对鲤鱼 (Cyprinuscarpio)的 96h LC50 ,对发光菌 (Photobacteriumphosphoreum)的1 5min EC50 以及对绿藻 (Scenedesmusobliquus)的 4 8h EC50 。三种水生生物的毒性之间有显著的相关。使用量子化学MOPAC 6 0 AM1法计算了分子最低空轨道能 (ELUMO)。使用ELUMO 和疏水性参数logP对毒性值进行了定量构效关系 (QSARs)研究 ,得到如下方程 :鲤鱼 :log 1 LC50 =3.30 -0 .78ELUMO+ 0 .33logP ,n =1 6 ,R2 =0 .86 9,S .E .=0 .335,F =4 3.2 2 ,P =0 .0 0 0 ;发光菌 :log 1 EC50 =2 .4 6 -0 .51ELUMO+ 0 .4 3logP ,n =1 6 ,R2 =0 .759,S .E .=0 .4 41 ,F =1 8.85,P =0 .0 0 0 ;绿藻 :log 1 EC50 =2 .52 -0 .59ELUMO+ 0 .32logP ,n=1 4 ,R2 =0 .851 ,S .E .=0 .32 6 ,F =2 8.6 0 ,P =0 .0 0 0 .对于含硝基或多个卤原子的化合物 ,其毒性主要与细胞内的反应及疏水性有关 ,而对于苯胺和苯酚 ,其毒性主要与疏水性有关。
96 h LC50 of substituted anilines and phenol on Cyprinus carpio, EC50 of 15 min for Photobacteriumphosphoreum and 48 h EC50 of Scenedesmus obliquus were determined respectively. There is a significant correlation between the toxicity of the three aquatic organisms. The lowest molecular orbital energy (ELUMO) of the molecule was calculated using the quantum chemistry MOPAC 6 0 AM1 method. Quantitative structure-activity relationship (QSARs) studies of toxicity values using ELUMO and the hydrophobic parameter logP gave the following equation: carp: log 1 LC50 = 3.30 -0.78 ELUMO + 0.33 logP, n = 1 6, R2 = 0.86 9, S.E. = 0 .335, F = 4 3.2 2, P = 0.0000; luminescent bacteria: log 1 EC50 = 2.46-0.51ELUMO + 0.4logP, n = 1 6, R2 = 0.759, S.E. = 0.41 1, F = 1 8.85, P = 0. 0 0; green algae: log 1 EC50 = 2.52 -0.59 ELUMO + 0.32 logP, n = 1 4, R2 = 0.851, S .E. = 0.326, F = 2 8.6 0, P = 0.0000. For compounds containing a nitro group or a plurality of halogen atoms, the toxicity is mainly related to intracellular Of the reaction and hydrophobicity, and for aniline and phenol, the toxicity is mainly related to hydrophobicity.