• The Korean Journal of Pesticide Science
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• v.7 no.1
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• pp.58-65
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• 2003

Various physicochemical parameters for the active ingredients of 245 herbicides were calculated to develope a diagnosis and estimation system for utility as herbicide. The range of physico-chemical parameters for each inhibitors of photo system II (H1), acetolactate synthase (ALS) (H2) and herbicides were confirmed. The distribution ranges of 85% dependence for each physicochemical parameters were Obs.logP :$-0.90\sim4.50$, dipol moment: $1.80\sim12.22$ (debye), molecular refractivity: $53.0\sim104.0(cm^3/mol)$, polarizability: $19.0\sim37.0(\AA^3)$, HOMO energy: $-9.98\sim-7.34$ (eV), LUMO energy:$-2.76\sim0.40$ (eV), Van der Waals molecular volumes: $558.0\sim995.0(cm^3)$, molecular weight: $202.0\sim430.0$ (amu) and surface areas (Grids): $194.0\sim356.0(\AA^2)$, hydration energy: $-10.16\sim114.7$ Kcal/mol, respectively. It is suggested that MR and polarizability constants will be able to distinguish between herbicides and medicinal drugs. Results revealed that various compounds based on the range of physicochemical parameters of herbicides could be diagnosed and estimated.