Study ON Octanol-Water Partition Coefficients of Benzene Halides by Molecular Vertex Distance Index
L.M. Liao1, J.F. Li1, G.D. Lei2, B. Wang3
1 College of Resource and Environment Science, Neijiang Normal University College of Chemistry and Life Science, Neijiang Normal University
2 College of Resource and Environment Science, Neijiang Normal University
3 College of Chemistry and Life Science, Neijiang Normal University
wangbi05@126.com
Ключевые слова: structural descriptor, benzene halides, molecular vertex distance index (MVDI), QSPR
Страницы: 1148-1151
Аннотация
A new method of molecular structural characterization (MSC) called the molecular vertex distance index (MVDI) is constructed and used to describe the structures of benzene halides. Two quantitative structure-property relationship (QSPR) models of octanol-water partition coefficients (lgKow) are obtained through multiple linear regression (MLR) and partial least squares regression (PLSR). The estimation stability and generalization ability of the models are analyzed by both internal and external validations. The results show that the models constructed in this work can provide satisfactory estimation stability and favorable predictive ability.
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