Holographic quantitative structure-activity relationship for prediction acute toxicity of benzene derivatives to the guppy(poecilia reticulata)  

作　　者：HUANGHong WANGXiao-dong DAIXuan-li YUYa-juan WANGLian-sheng 

机构地区：[1]StateKeyLaboratoryofPollutionControlandResourcesReuse.SchooloftheEnvironment,NanjingUniversity,Nanjing210093,China

出　　处：《Journal of Environmental Sciences》2004年第3期423-427,共5页环境科学学报（英文版）

基　　金：TheNationalNaturalScienceFoundationofChina(No.20177008),theNationalHighTechR&DProgramofChina (No.2 0 0 3CB41 50 0 1 ,2 0 0 3CB41 50 02,201AA6460104)andEuropeanCommissionInternationalScientificCooperativeProject(ICA4 CT 2 0 0 1 1 0 0 39)

摘　　要：Holographic quantitative structure activity relationship(HQSAR) is an emerging QSAR technique with the combined application of molecular hologram, which encoded the frequency of occurrence of various molecular fragment types, and the subsequent partial least squares(PLS) regression analysis. In this paper, the acute toxicity data to the guppy( poecilia reticulata) for a series of 56 substituted benzenes, phenols, aromatic amines and nitro aromatics were subjected and this resulted in a model with a high predictive ability. The influence of fragment size and fragment distinction parameters on the quality of HQSAR model was investigated. The robustness and predictive ability of the model were also validated by leave one out (LOO) cross validation procedure and external testing data set.Holographic quantitative structure activity relationship(HQSAR) is an emerging QSAR technique with the combined application of molecular hologram, which encoded the frequency of occurrence of various molecular fragment types, and the subsequent partial least squares(PLS) regression analysis. In this paper, the acute toxicity data to the guppy( poecilia reticulata) for a series of 56 substituted benzenes, phenols, aromatic amines and nitro aromatics were subjected and this resulted in a model with a high predictive ability. The influence of fragment size and fragment distinction parameters on the quality of HQSAR model was investigated. The robustness and predictive ability of the model were also validated by leave one out (LOO) cross validation procedure and external testing data set.

关 键 词：benzene derivatives HQSAR molecular hologram acute toxicity guppy   (poecilia reticulata) 

分 类 号：X131[环境科学与工程—环境科学] X132