A molecular fragments variable connectivity index for studying the toxicity (Vibrio fischeripT50) of substituted-benzenes
Qiang Chen, Ying Wei Kou, Qiong Wang, Hui Chen, Jiuyi Yuan · Journal of Environmental Science and Health Part A · 2009
Molecular fragments variable connectivity index (mfVCI) has been proposed as a molecular descriptor, which has been applied to the study of toxicity (Vibrio fischeri pT50) of 138 substituted-benzenes. Molecular fragments are defined as the atoms or functional groups having different characteristics due to different chemical bonding, which are considered as the molecular structure unit for the major influence of toxicity. The molecular fragment is regarded as the vertex of the topological diagram and endue with variable wi as substitute for the topological matrix diagonal. The QSAR model obtained by molecular fragments variable connectivity index shows good descriptive (R2=0.88) and predictive (Q2EXT=0.72) performance. The optimal weights of the molecular fragments have the ability to interpret the mechanism from the compounds' insight structure.