硝基芳烃对呆鲦鱼急性毒性的CoMFA研究  

Acute Toxicity of Nitroaromatic Compounds to Pimephales with CoMFA

作　　者：冯长君[1] 杨伟华[2] 沐来龙[2] 

机构地区：[1]徐州工程学院化学化工学院,江苏徐州221008 [2]徐州师范大学化学化工学院,江苏徐州221116

出　　处：《南京理工大学学报》2008年第5期642-645,650,共5页Journal of Nanjing University of Science and Technology

基　　金：国家重点联合实验室开放基金(KJ2007001);江苏省高校自然科学基金(05KJD150221);徐州师范大学培育课题(05PYL04)

摘　　要：用比较分子力场分析(CoMFA)方法研究硝基苯类化合物结构与呆鲦鱼的急性毒性的关系,考察了网格结构和探针原子对构效关系的影响。建立了它们的三维定量构效关系模型(用带一个单位正电荷的K原子为探针,并固定步长为0.2 nm),发现影响生物毒性的立体场、静电场的贡献分别为0.480、0.520,该模型交叉验证的相关系数平方q2为0.452,非交叉验证的相关系数平方R2为0.951。在CoMFA基础上引入疏水参数lgKow,以带一个单位负电荷的C l原子为探针,其立体场、静电场、疏水场的贡献分别为0.317,0.307,0.376。所得模型的q2=0.866,R2=0.994,并用该模型预测了标题化合物的急性毒性。Using comparative molecular field analysis （CoMFA）, a three-dimensional quantitativestructure activity relationship （3D-QSAR） model of the acute toxicity of nitroaromatic compounds to pimephales is established. In this analysis, grid structures and probe atoms are considered. The cross-validated q^2 and non-cross-validated R^2 for the model （probe atom is K^＋ ） are 0. 452 and 0. 951 respectively, with a F value of 54. 750 and a standard deviation （s） of 0. 212. The contributions of steric and electrostatic fields to the acute toxicity are 0. 480 and 0. 520 respectively. It is found that the most satisfactory 3D-QSAR model can be constructed by taking into account of the hydrophobic parameter （lgKow） with the probe atom of Cl^- ion. The final result of 3D-QSAR model proves that the contribution to the biological toxicity from sterie field is 0. 317, the contribution from electrostatic field is 0. 307, and the contribution from hydrophobic field is 0. 376. For the model, the values of cross-validated coefficient q^2 and relation coefficient R^2 are found to be 0. 866 and 0. 994 respectively. The model is used to predict the acute toxicity of nitrobenzene derivatives to Pimephales with satisfactory results.

关 键 词：硝基芳烃 呆鲦鱼 急性毒性 疏水性参数 比较分子力场分析 三维定量构效关系 

分 类 号：O625.61[理学—有机化学]