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Predictive models for estimating the vapor pressure of poly- and perfluorinated compounds at different temperatures

机译：用于估算不同温度下多氟化合物和全氟化合物的蒸气压的预测模型

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摘要

Poly- and perfluorinated compounds (PFCs) are a class of global environmental pollutants that are of concern regarding their environmental fate and adverse effects. However, data on the basic physico-chemical property of PFCs are still limited. To fill part of the data gaps, temperature-dependent predictive models for vapor pressure of PFCs were developed based on previously reported experimental data. The applicability domain of the models was analyzed using the Williams plot and the influential points and the response outliers were identified. The statistical performance of the models was significantly improved by removing these influential points and response outliers. This procedure confirmed the importance of properly defining the applicability domain of the predictive models. It is shown that the main factors governing the vapor pressure of PFCs, are intermolecular dispersive interactions, hydrogen bonding, temperature, intermolecular dipole-induced dipole interactions and dipole-dipole interactions. Although the model obtained could be used to reliably predict the vapor pressures of certain PFCs at different temperatures, it is essential that the prediction must fall within the applicability domain of the model and the temperature range for reliable predictions.
机译：多氟化合物和全氟化合物（PFC）是一类全球环境污染物，对其环境命运和不利影响引起关注。但是，有关PFC的基本理化性质的数据仍然有限。为了弥补部分数据空白，基于先前报告的实验数据，开发了与温度相关的PFC蒸气压预测模型。使用威廉姆斯图分析模型的适用范围，并确定影响点和响应离群值。通过删除这些影响点和响应异常值，可以显着提高模型的统计性能。该过程证实了正确定义预测模型的适用范围的重要性。结果表明，控制PFC蒸气压的主要因素是分子间分散相互作用，氢键，温度，分子间偶极诱导的偶极相互作用和偶极-偶极相互作用。尽管获得的模型可以用来可靠地预测某些PFC在不同温度下的蒸气压，但是对于可靠的预测来说，预测必须落入模型的适用范围和温度范围内至关重要。

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  • 来源
    《Atmospheric environment》 |2013年第8期|147-152|共6页
  • 作者

    Guanghui Ding; Mihua Shao; Jing Zhang; Junyi Tang; Willie J.G.M. Peijnenburg;

  • 作者单位

    College of Environmental Science and Engineering, Dalian Maritime University, Linghai Road 1, Dalian 116026, PR China;

    College of Environmental Science and Engineering, Dalian Maritime University, Linghai Road 1, Dalian 116026, PR China;

    College of Environment and Chemical Technology, Dalian University, Dalian 116622, PR China;

    College of Environmental Science and Engineering, Dalian Maritime University, Linghai Road 1, Dalian 116026, PR China;

    Laboratory for Ecological Risk Assessment, RIVM, National Institute of Public Health and the Environment, P.O. Box 1,3720 BA Bilthoven, The Netherlands,Leiden University, Faculty of Science, Institute of Environmental Sciences (CML), Leiden, The Netherlands;

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  • 原文格式 PDF
  • 正文语种 eng
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  • 关键词

    Vapor pressure; Poly- and perfluorinated compounds; QSPR; PLS; Temperature;

    机译：蒸汽压力;多氟化合物和全氟化合物;QSPR;PLS;温度;

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