QSAR Studies on the Acute Toxicities of Substituted Arenes to Three Kinds of Organisms Based on Their Molecular Connectivity Index
Feng Chang-jun, Mingjian Li · 2001
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.