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—、、—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.
The six-parameter QSFR （quantitative structure-bioconcentration factor relationship） model of the bioconcentration factor （Fac） was constructed based on valence connectivity index （x3, electrotopological state index （e）, and molecular electronegativity distance vector （rag）, for 239 organic 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 autocorrelafion of independent variable.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2008年第6期1053-1057,共5页
Acta Physico-Chimica Sinica
基金
国家重点基础研究发展规划项目(973)(2004CB719903)
污染控制与资源化研究国家重点实验室基金(PCRRF07009)
江苏省高校自然科学基金(05KJD150221)
环境模拟与污染控制国家重点联合实验室基金(KJ2007001)资助
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)
Organic pollutant
Bioconcentration factor
Valence connectivity index
Electrotopological state index
Molecular electronegativity distance vector
Induced fit mechanism
Quantitative structure-property/activity relationship （QSAR）
