一些全氟(及多氟)有机化合物蒸汽压的QSPR研究

QSPR studies on vapor pressure of poly-and perfluorinated chemicals

全氟(及多氟)化合物(PFCs)是环境中普遍存在的新一类持久性有机污染物。对其中有蒸汽压数据的35个全氟(及多氟)化合物进行了HF/6-31G*水平上的结构优化,并在优化结构的基础上进行分子表面静电势及其导出参数的计算。分别用"留一法"交叉验证及外部测试集对模型进行检验。结果表明,分子表面静电势参数结合分子表面积可以很好地表达全氟(及多氟)化合物与其分子结构间的定量关系,所建立的QSPR模型具有较强的稳健性和预测能力,同时也证明了分子静电势在全氟化合物QSPR研究中的适用性。

Poly-and perfluorinatod chemicals（PFCs） were a group of new and ubiquitous persistent organic pollutants in the environ- ment. Geometrical optimization and electrostatic potential calculations had been performed for 35 PFCs at the HF/6-31G level of theory. The predictive power of the models was validati＇.d by the leave-one-out cross-validation and external test set, respectively. The result showed that the parameters derived from electrostatic potential, together with the molecular surface area （A,）could be well used to express the quantitative structure-property relationships of PFCs. The QSPR model had represented good stability and pre- dictive ability. Meanwhile, it had been further proved that the descriptors derived form molecular electrostatic potential had general applicability in the QSPR studies.