摘要
针对目前化学品生物毒性评价和预测中存在的问题，采用以范德华体积（Ｖ）和电负性（Ｅ）为结构参数的自相关拓扑指数法，建立了５４种有机化学品的分子结构与青锵鱼急性毒性（４８ｈＬＣ５０）的定量构效关系数学模型。对模型采用的范德华体积进行了修正，使其更能准确地描述分子的结构信息，经逐步回归分析得到的线性关系良好的定量构效关系方程ｌｏｇＬＣ５０＝０．０３＋０．３２Ｖ（１）＋１３．３３Ｅ（０）－６．８３Ｅ（２）－４．４８Ｅ（３）（Ｒ＝０．９５１３，Ｆ＝２４５．１），有可能应用于不同结构化学品的生物毒性预测。
The Quantitative StructureActivity Relationships(QSAR) between acute toxicity of 54 chemicals to Orizias Latipes (48hLC50) and components of autocorrelation vectors of Van der waals volume(V) and electronegativity(E) have been examined. The Van der waals volumes used in the model were modified for describing the stereo-structure of chemicals more accurately. The QSAR equation logLC50=0.03+0.32V(1)+13.33E(0)-6.83E(2)-4.48E(3) was shown to be an excellent model for these chemicals (R=0.9513, F=245.1). It has been used to predict ecotoxicological activity of many organic chemicals of different structures.
出处
《中国环境科学》
EI
CAS
CSSCI
CSCD
北大核心
1998年第4期306-309,共4页
China Environmental Science
基金
黑龙江省环保局课题
