松花江水中酚类化合物生物降解性的测定及QSBR研究

QUANTITATIVE RELATIONSHIPS STUDY FOR THE STRUCTUREAND DEGRADABILITY OF SUBSTITUED PHENOLS INTHE SONGHUA RIVER

以松花江水中细菌为接种源,用碘量法分别测定了１８种酚类化合物的ＢＯＤ５值采用ＱＳＡＲ程序软件计算得分子量ＭＷ、分子体积ＭＶ、疏水性参数ｌｇＰ及电离常数ｐＫａ．用ＭＭＰ软件计算了四种分子连接性指数(２ｘ,４Ｘ,２ｘＶ及４ｘＶ)．对１８种及训练组中的１４种酚类化合物ＢＯＤＴ值分别与其结构参数进行了回归分析,得到如下最佳回归方程:应用所得ＱＳＢＲ模型,拟合了１８种化合物的ＢＯＤ５值,计算了残差,预测了实验组中４个化合物的ＢＯＤＴ值,并初步探讨了生物降解机理．

The microbes in the Songhua river used as inuculum, BOD5 values were determined by iodin-metry. molecule weight (MW), molecule volume (MV) and ionization constant (pKa) of 18 sub-stitued phenols were calculated by QSAR software. Meanwhile four types of molecular connectivity indices were calculated by MMP program. The quantitative structure-biodegradability relationship study was performed with BODT. Through regression analyese, the optimal equations was obtained as follows:BODT=89.725 + 8.92pKa-67.4992xv (1) n = 18,R2 = 0.858,SE = 8.41,F = 45.385,P = 0.000BODT = 89.901+9.1122pKa-68.6462xv (2) n = 14,R2 = 0.887,SE = 8.2,F = 43.035,P = 0.000The QSBR equations were used to calculate biodegradability and residuals, equation (2) was used to predict four BODT values in test group, and biodegradation mechanism was discussed.