摘要
根据成键原子的结构特征定义其生物活性点价 (δAi ) ,并建构新的连接性指数 ( 1XA=∑(δAi .δAj) .用 1XA分别与 2 1种苯酚类化合物对日本长腿蛙蝌蚪的急性毒性 ( 2 4h-LC50 ) ,1 8种苯酚、苯胺类化合物对斜生栅列藻的急性毒性 ( -lg EC50 ) ,1 6种含氯的苯酚、苯胺类化合物对绿藻的急性毒性 ( -lg EC50 )相关联 ,其相关系数分别为 0 .963 5,0 .944 0 ,0 .91 84,均优于相应的文献研究结果 .对所建模型予以稳健性检验 .
Its bioactivity valence (δ A i) based on the structural characteristic of bonding atom i is derived in this paper. A novel connectivity index ( mX A) is defined as mX A=∑(δ A i·δ A j·δ A k*...), and 1X A is equal to ∑(δ A i·δ A j). The acute 24 h-LC 50 of 21 phenols to Rana Japonica Tadpole can be expressed as 24 h-LC 50=2. 204+6. 6675×10 -4( 1X A) 1.85, r=0.963 5. The acute toxicity of 18 aniline and phenol derivatives to scenedesmus obliquus can be expressed as -lg EC 50=-0.4565+0.4611( 1X A) 0.5, r=0.944 0. The acute toxicity of 16 chlorinated aromatic compounds to selenastrum capricornutum can be expressed as: -lg EC 50=0.8612+3. 6833×10 -8( 1X A) 3.6, r=0.918 4. The estimated results with above QSAR models are all better than the relevant achievements of the literatures. Furthermore, Jackknife method has been applied to the examination of the robustness of the prediction models.
出处
《吉林大学自然科学学报》
CSCD
北大核心
2001年第4期93-99,共7页
Acta Scientiarum Naturalium Universitatis Jilinensis
基金
徐州师范大学自然科学基金
