Evaluation of Molecular Connectivity Indices as a Predictive Method of log Kow for Different Classes of Chemicals
作者:
A. Finizio,
F. Sicbaldi,
M. Vighi,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1995)
卷期:
Volume 3,
issue 2
页码: 71-80
ISSN:1062-936X
年代: 1995
DOI:10.1080/10629369508233995
出版商: Taylor & Francis Group
关键词: log Kow;molecular connectivity indices;substituted benzenes;substituted anilines;pesticides
数据来源: Taylor
摘要:
Molecular connectivity indices (MCI), were used to predict log Kow of several classes of chemicals (mainly pesticides). The modeling capability was first evaluated for each class of compounds using simple and valence MCI up to the 7th order (nX andnXv). Moreover, different molecular descriptors, derived from MCI but accounting for non-dispersive intermolecular interactions (ΔX and ΔXv) were included in the regression models. A general equation of the type:proved effective in producing highly reliable log Kow values within homogeneous classes of chemicals. For heterogeneous groups, a similar equation proved useful at least for preliminary screening evaluations.
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