Topological Modeling Of Log Kow (Octanol – Water Partition Coefficient) Vis-À-Vis Toxicity Of Aromatic Aldehydes

Abstract:

The octanol – water partition coefficient logKow, is directly related to the toxicity of aromatic aldehydes The relationship is 1:1 correlation between toxicity and logKow so perfect that in many cases logKow is considered to represent the toxicity. Particularly in those cases where experimental determination of toxicity is next to impossible. The purpose of the study is, therefore, to find out topological dependence of logkow vis-à-vis toxicity The quantitative Structure-Toxicity Relationship (QSTR) was  performed for a set of 77 aromatic aldehydes using log kow(octanol – water partition coefficient ) and topological indices .Multiple regression analysis (MLR)was used for obtaining statistically significant models. The results show that connectivity and valence connectivity play two types of role. They ,in additive to connectivity effect mimic logKow also

Keywords: Toxicity, log kow(octanol – water partition coefficient), aromatic aldehyde, topological indices, QSTR, regression analysis.

Sunita Patel

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