摘要
通过建构分子连接性指数 ( mY) ,mY =∑ (δi·δj·δk...) 0 .5,其中δi=(ni-1)·mi+hi.用该指数与有机物对剑尾鱼、稀有鲫的半数致死浓度 ( -lgLC50 )相关联 ,得到较好的相关性 ,相应二元相关系数分别为 0 9762 ,0 990 7.因此用其预测有机物对鱼类的毒性是可行的 .
Atomic characteristic value δ i is defined as δ i=(n i-1)·m i+h i. Molecular connectivity index ( mY) of atomic characteristic is set up with the δ i: mY=∑(δ i·δ j·δ k...) 0.5. The quantitative structure-activity relationships (QSAR) studies are performed with the 96hLC 50 and mY. Their bivariate correlation coefficients for sword fish (Xiphophorus helleri) and rare minnow (Gobiocypris rarus) are 0.9762 and 0.9907, respectively. The index can be used for estimating the acute toxicities of chemicals to fishes.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
2003年第11期1267-1270,共4页
Chinese Journal of Organic Chemistry
基金
江苏省高校自然科学研究 (No .0 2KJB1 50 0 0 8)资助项目
