含硫苯衍生物对发光细菌的毒性效应及其定量结构活性相关分析

利用发光细菌法测定了29种氯取代和硝基取代的苯硫(砜、亚砜)基乙酸酯的毒性,通过定量结构活性相关(QSAR)分析发现:此类化合物的毒性主要与其取代基的电荷效应相关,电荷的区域分布对化合物的毒性效应有重要影响.推测该化台物的毒性机理是毒物分子与发光反应中的主要辅酶FMNH_2形成了氢键.还发现:在这类链状毒物分子中,远离活性中心一端的基团具有脱毒作用.

THE TOXICITY OF SULFUR DERIVATIVES OF CHLORONITROBENZENE AND QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS

The toxicity to photobacteria of 29 chloro-, nitro-, substituted aromatic compounds containing sulfur has been determined. From the Quantitative Structure-Activity Relationships (QSARs) studies, it was reveled that the toxicity of these chemicals was mainly correlated with their derivatives electronic effects; and the distribution of electrons had an important effect on their toxicity. It was infered that the toxicity was caused by the hydrogen bonds between the moleculars of these chemicals and the FMNH2 which is a main coenzyme in the photochemical reactions of the photobacteria. It was also discovered that the groups far from the active center in the chain moleculars of such toxic chemicals had an effect of reducing toxicity.