摘要
基于Kier的分子形状指数(J)和新提出的氯原子位置指数(D)表征66个多氯联苯的分子结构,并与其生物降解速率常数对数(lnK)关联。通过最佳变量子集回归方法建立多氯联苯lnK的三变量参数(DCl、^(2)J、^(3)J)的QSAR模型。其传统相关系数和交叉验证相关系数依次为0.854和0.837。通过“三性”原则检验,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ln K的主要因素是分子内所含氯原子的数目及其所处位置。
The structures of 66 PCBs(polychlorinated biphcnyl molecules) were characterized on the basis of Kier’s molecular shape indices(J) and position index of chlorine atom(D), which were related to rate constants for biodegradation(ln K) of PCBs. Then three-parameter(DCl,^(2)J,^(3)J) QSAR model was established by using leaps-and-bounds regression analysis for ln K of above compounds, and the traditional correlation coefficient and the cross-validation correlation coefficient were 0.854 and 0.837, respectively. The study proved that QSAR(quantitative structure-activity relationship) model had the features of favorable correlations, robustness, and good prediction capability through the“triple principles”verification. In short, the main factor affecting the biodegradation rate constant(ln K) of PCBs was the number and location of chlorine atoms in the molecule.
作者
杨杰元
杨雪颖
杨沛艳
冯惠
冯长君
YANG Jieyuan;YANG Xueying;YANG Peiyan;FENG Hui;FENG Changjun(School of Material and Chemical Engineering,Xuzhou University of Technology,Xuzhou 221018,China)
出处
《环境科学与技术》
CAS
CSCD
北大核心
2022年第4期15-19,共5页
Environmental Science & Technology
基金
国家自然科学基金项目(21075138)
结构化学国家重点实验室基金项目(2016028)
江苏省大学生创新创业训练项目(cxc2020143)
徐州工程学院大学生创新创业基金(201913)。
