Effects of Chemical Reactivity on the Toxicity of Phosphorus Fluoridates
作者:
W.E. White,
期刊:
SAR and QSAR in Environmental Research
(Taylor Available online 1999)
卷期:
Volume 10,
issue 2-3
页码: 207-213
ISSN:1062-936X
年代: 1999
DOI:10.1080/10629369908039176
出版商: Taylor & Francis Group
关键词: Phosphorus;toxicity;cholinesterase;computational chemistry;semiempirical;reactivity
数据来源: Taylor
摘要:
Semiempirical quantum calculations were performed on a series of organophosphorus fluoridates to determine the relative reactivity for hydrolysis. This value was determined by subtracting the energy of the metastable intermediate from the energy of the stable molecule. Plotting this relative reactivity for each compoundvs.its toxicity resulted in a parabolic curve with nerve agents and other similarly toxic compounds in the center. The more reactive phosphinates and less reactive phosphates were at the edges of the graph in the region of lower toxicity. The results indicate that for compounds meeting minimal structural requirements, chemical reactivity is the principal determinant of cholinesterase inhibition.
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