多氯联苯生物降解速率常数的QSAR模型  

QSAR models of rate constant for biodegradation for polychlorinated biphcnyls

作　　者：杨杰元 杨雪颖 杨沛艳 冯惠 冯长君[1] YANG Jie-yuan;YANG Xue-ying;YANG Pei-yan;FENG Hui;FENG Chang-jun(School of Material and Chemical Engineering,Xuzhou University of Technology,Xuzhou 221018,China)

机构地区：[1]徐州工程学院材料与化学工程学院,江苏徐州221018

出　　处：《化学研究与应用》2022年第5期1001-1007,共7页Chemical Research and Application

基　　金：国家自然科学基金项目(21075138)资助;结构化学国家重点实验室基金项目(2016028)资助;江苏省大学生创新创业训练项目(cxc2020143)资助;徐州工程学院大学生创新创业基金(201913)资助。

摘　　要：基于Kier的价连接性指数(^(m)X_(t)^(v))表征66个多氯联苯的分子结构,并与其生物降解速率常数(lnK)关联。通过最佳变量子集回归方法建立上述化合物lnK的二参数(^(3)X_(p)^(v)、^(5)X_(p)^(v))的QSAR模型。其传统相关系数(R^(2))和交叉验证相关系数(R_(cv)^(2))依次为0.803和0.784。通过R^(2)、R_(cv)^(2)和V_(IF)等检验,该模型具有令人满意的相关性、稳健性和预测能力。结果显示影响多氯联苯生物降解速率常数(lnK)的主要因素是分子内所含氯原子的数目(d)及其所处位置。将^(3)X_(p)^(v)、^(5)X_(p)^(v)作为人工神经网络的输入层结点,采用2∶12∶1的网络结构,利用BP算法获得了一个令人满意的lnK模型,其R^(2)和标准偏差S_(D)分别为0.982和0.227,表明lnK与^(3)X_(p)^(v)、^(5)X_(p)^(v)呈现优异的非线性关系。On the basis of valence connectivity index(^(m)X_(t)^(v)),the structures of 66 polychlorinated biphcnyl molecules(PCBs)were characterized,and those were also related to rate constants for biodegradation(lnK)of PCBs.The two-parameter(^(3)X_(p)^(v),^(5)X_(p)^(v))QSAR model was established by using leaps-and-bounds regression analysis for lnK of PCBs.The traditional correlation coefficient(R^(2))and the cross-validation correlation coefficient(R_(cv)^(2))of this model were 0.803 and 0.784,respectively.The model had favorable correlations,robustness,and good prediction capability by using R^(2),R_(cv)^(2),and V_(IF) tests.The results show that the biodegradation rate constant mainly depended on the number(d)and location of chlorine atoms in the molecule.When ^(3)X_(p)^(v),^(5)X_(p)^(v) were used as the input neurons of artificial neural network and the 2∶12∶1 network architecture was employed,a satisfactory BP-lnK model were obtained by using the back-propagation algorithm.Its correlation coefficient(R^(2))and the standard error(S_(D))were 0.982 and 0.227,respectively,indicating that lnK had an excellent nonlinear correlation with 2 structural parameters.

关 键 词：多氯联苯 生物降解速率常数 价连接性指数 人工神经网络 定量构效关系 

分 类 号：X131.2[环境科学与工程—环境科学] O6-04[理学—化学]