摘要
Polychlorinated diphenyl ethers(PCDEs) are listed as the so-called persistent pollutants.Atomic characteristic values of all 209 possible molecular structure patterns of PCDEs were calculated,then a new connectivity index,orientating corresponding index was calculated with the technique of molecule graphics.The orientating corresponding index was combined with five observed thermodynamic properties of PCDEs,i.e.molecular mean polarizability,standard enthalpy,free energy,heat capacity at constant volume and standard entropy,and fifteen quantitative structure-property relationship(QSPR) models(r>0.99)were obtained with the unitary linear regression method,and the relative mean deviations were 1.02%,0.48%,0.48%,0.22% and 0.90%,respectively.In order to test the stability and prediction ability of each model,the jackknifed cross validation was performed and good results(r>0.99)were obtained.These models can better elucidate the change of the thermodynamic properties for the PCDEs,and the QSPR models have satisfactory stability and good predictability.
Polychlorinated diphenyl ethers （PCDEs） are listed as the so-called persistent pollutants. Atomic characteristic values of all 209 possible molecular structure patterns of PCDEs were calculated, then a new connectivity index, orientating corresponding index was calculated with the technique of molecule graphics. The orientating corresponding index was combined with five observed thermodynamic properties of PCDEs, i.e. molecular mean polarizability, standard enthalpy, free energy, heat capacity at constant volume and standard entropy, and fifteen quantitative structure-property relationship （QSPR） models （r〉0.99） were obtained with the unitary linear regression method, and the relative mean deviations were 1.02%, 0.48%, 0.48%, 0.22% and 0.90%, respectively. In order to test the stability and prediction ability of each model, the jackknifed cross validation was performed and good results （r〉0.99） were obtained. These models can better elucidate the and the QSPR models have satisfactory stability change of the thermodynamic properties for the PCDEs, and good predictability.
出处
《化工学报》
EI
CAS
CSCD
北大核心
2008年第10期2427-2435,共9页
CIESC Journal
基金
江苏省"青蓝工程"科研基金项目(QL20072)
徐州市科技情报研究计划项目(20087220)
徐州工程学院重点科研基金项目(XKY2007105)
关键词
多氯联苯醚
定位对应指数
热力学性质
定量结构-性质相关性
polychlorinated diphenyl ethers
orientating corresponding index
thermodynamic property
quantitative structure-property realationship
