物理化学学报 >> 2008, Vol. 24 >> Issue (06): 1053-1057.doi: 10.3866/PKU.WHXB20080624

研究论文 上一篇    下一篇

有机污染物的生物富集因子与拓扑指数的数学模型

冯长君; 沐来龙; 杨伟华; 蔡可迎   

  1. 徐州工程学院化学化工学院, 江苏 徐州 221008; 徐州师范大学化学化工学院, 江苏 徐州 221116
  • 收稿日期:2007-12-05 修回日期:2008-02-28 发布日期:2008-06-03
  • 通讯作者: 冯长君 E-mail:fengcjxznu@xznu.edu.cn

A Mathematical Model between Bioconcentration Factors and Topological Indices of Organic Pollutants

FENG Chang-Jun; MU Lai-Long; YNAG Wei-Hua; CAI Ke-Ying   

  1. School of Chemistry and Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221008, Jiangsu Province, P. R. China; School of Chemistry and Chemical Engineering, Xuzhou Normal University, Xuzhou 221116, Jiangsu Province, P. R. China
  • Received:2007-12-05 Revised:2008-02-28 Published:2008-06-03
  • Contact: FENG Chang-Jun E-mail:fengcjxznu@xznu.edu.cn

摘要: 依据价连接性指数(xi)、电性拓扑态指数(ej)及电性距离矢量(mk)构建239种有机污染物生物富集因子(FBC)的6参数QSFR(定量结构-生物富集因子相关性)模型, 不仅相关程度高, 而且所用自变量数少. 该模型的传统相关系数(R2)为0.821, LOO(levae-one-out)交互验证系数(Q2)为0.809, 证明具有良好的稳健性及预测能力. 根据进入该模型的6个参数可知, 影响有机污染物FBC的主要结构基团是: —C—、>C—、—O—、—X、—NH2以及分子的柔韧性、折叠程度等空间因素. 可以认为在生物富集过程中,“诱导契合机理”也发挥一定作用. 对自变量集进行正交变换, 既不影响模型的相关性, 又能降低其自相关性.

关键词: 有机污染物, 生物富集因子, 价连接性指数, 电性拓扑态指数, 电性距离矢量, 诱导契合机理, 定量构效关系(QSAR)

Abstract: The six-parameter QSFR (quantitative structure-bioconcentration factor relationship) model of the bioconcentration factor (FBC) was constructed based on valence connectivity index (xi), electrotopological state index (ej), andmolecular electronegativitydistance vector (mk), for 239organic pollutants. The traditional correlation coefficient (R2) and the cross-validation correlation coefficient (Q2) were 0.821 and 0.809, respectively. The result demonstrated that the model was highly reliable and had good predictive ability from the point of view of statistics. From the six parameters of the model, it was known that the dominant influencing factors of bioconcentration factor were the molecular structure fragments: —C—, >C—, —O—, —X, —NH2, and the space factors: the flexibility and the puckered degree of organic pollutant molecules. It may be considered that the induced fit mechanism plays a definite action in the process of biological enrichment. The orthogonal transformation of independent variable did not influence the correlativity of model and could reduce the autocorrelation of independent variable.

Key words: Organic pollutant, Bioconcentration factor, Valence connectivity index, Electrotopological state index, Molecular electronegativity distance vector, Induced fit mechanism, Quantitative structure-property/activity relationship (QSAR)

MSC2000: 

  • O641