多环芳烃定量结构-生物降解性关系

Quantitative structure-biodegradability relationship study on PAHs

通过Chem3D软件及查阅文献得到17种典型多环芳烃的17种理化参数(~1X^V、~1X^V、~2X^V、~3X^V、S、V_c、H_f、logP、MR、G、S_w、M_wμ、E_(homo)、E_(lumo)、E_c、E),以生物比降解速率常数的对数形式(lgk_b)为观测量,运用SPSS 13.0统计软件分析生物降解性与分子结构的关系,回归分析得两种QSBR模型:logK_b=-0.326~1X+0.05μ+0.228E_(lumo)-0.094(线性模型);logK_b=-0.053 (~1X^V)~3-0.755(~1X^V)~2+2.807~1X^V-3.909(非线性模型)。从QSBR模型可见,多环芳烃生物降解主要受空间结构参数的影响,而疏水性常数、分子极性、电性参数等影响较小。

Seventeen kinds of physical chemistry and quantum chemistry parameters of 17 species poly-aromatie hydrocarbons were ob- tained through documents and calculation with Chem3D software. The quantitative structure-biodegradation relationship（QSBR） was investigated by the statistical software SPSS 13. 0 with the use of logarithm forms of specific biodegradation rates （lgKb ） as the observation function. Through regression analysis, two QSBR models were obtained as follows： logKb = -0. 326^1X ＋0. 054μ ＋0. 228Elumo - 0. 094 （ linear model） and logKb = - 0. 053 （ ^1X^v）^3-0. 755 （ ^1X^v） ^2 ＋ 2. 807 （ ^1X^v）^ 2- 3.909 （ non-linear model）. The results showed that spatial structure parameters are the dominant factors governing the biodegradability of PAHs, and the effect of hydrophobic parameter, molecular polarity and electronic parameter could be ignored.