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多氯联苯(PCBs)是一类人工合成的难降解有机物,疏水亲油、毒性大,引起了人们普遍关注.通过密度泛函理论(DFT)计算获得PCBs苯环上的负电荷密度(Q)、最低空轨道能量(ELUMO)、亲电指数(ω)等结构参数,并分析了PCBs毒性与其苯环间的共平面性、氯原子取代数(NCl)、Q以及ω等结构参数之间的关系.采用SPSS17统计软件分析了上述结构参数与PCBs毒性表征量正辛醇-水分配系数(KOW)的关联度,并构建lg KOW的多元线性回归方程.采用“交叉检验”方法检验所构建的lg KOW定量结构-性质关系(QSPR)方程的稳定性,并用于预测PCBs的毒性.由NCl和ω构造出的QSPR方程简单实用、可靠,PCBs的lg KOW计算值与实验结果吻合良好.
Polychlorinated biphenyls (PCBs) are a class of synthetic biodegradable organic compounds, hydrophobic, lipophilic, toxic, causing widespread concern.Calculation of the density of the benzene ring of PCBs by the density functional theory (DFT) ), ELUMO, and electrophilicity index (ω). The relationship between the PCBs toxicity and the coplanarity of benzene rings, NCl, Q and ω were also analyzed. SPSS 17 software was used to analyze the correlation between the structural parameters and the toxicological characterization of PCBs, and to establish the multiple linear regression equation of lg KOW.Using the “cross test” method The QSPR equation constructed by lg KOW is used to predict the stability of PCBs, and the QSPR equation constructed by NCl and ω is simple, practical and reliable, and the calculated values of lg KOW for PCBs are in good agreement with the experimental ones .