title: A molecular fragments variable connectivity index for studying the toxicity (Vibrio fischeri pT50) of substituted-benzenes.
abstract: 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.
authors.affiliation: College of Atmospheric Sciences, Lanzhou University, Lanzhou, Gansu, PR China. chenqqh@lzu.edu.cn
authors.forename: Qiang
authors.initials: Q
authors.lastname: Chen
authors.forename: Ying Wei
authors.initials: YW
authors.lastname: Kou
authors.forename: Qiong
authors.initials: Q
authors.lastname: Wang
authors.forename: Hui
authors.initials: H
authors.lastname: Chen
authors.forename: Jiuyi
authors.initials: J
authors.lastname: Yuan
mesh_terms: D048908:Aliivibrio fischeri / Q000187:drug effects*; D001555:Benzene Derivatives / Q000737:chemistry / Q000633:toxicity*; D021281:Quantitative Structure-Activity Relationship
chemical_list: D001555:Benzene Derivatives