摘要
基于分子拓扑邻接矩阵,计算了11种卤代苯的分子形状指数(K_m)。通过最佳变量子集回归方法,建立了11种上述化合物对发光菌和呆头鱼等急性毒性(pC_(50):pEC_(50),pLC_(50))的QSAR模型。对于发光菌的pEC_(50)模型的判定系数(R^2)和校正判定系数R_(adj^2)依次为0.884和0.855,相应呆头鱼pLC_(50)模型为0.897和0.871。经R^2,R_(adj^2)等检验,上述模型具有令人满意的稳健性和预测能力。
Molecular shape indices （Km） of 11 halogeno - benzene molecules were calculated based on the adja-cency matrix of molecular topology. The acute toxicities （ pC50： pEC50＇ pLC50） of 11 compounds among above these compounds to Photobacterium phosphoreum, Black pimephales along with Kin, was used to establish the quantitative structure - activity relationships （QSAR） by using leaps - and - bounds regression analysis. The correlation coefficients （R2） and the corrected correlation coefficient （R2adj） for the pEC50 and pLC50 models were 0. 884 and 0. 855, 0. 897 and 0. 871, respectively. The QSAR models had both favorable estimation stability and good prediction capability by R^2cv, R^2adj tests.
出处
《广州化工》
CAS
2013年第6期16-18,共3页
GuangZhou Chemical Industry
基金
徐州科技局基金(No.XZZD1104)
关键词
卤代苯
发光菌
呆头鱼
halogeno - benzene
Photobacterium phosphoreum
Black pimephales
acute toxicity
molecular shape index
QSAR
