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依照经济合作与发展组织(OECD)关于定量结构-活性关系(QSAR)模型的构建和使用导则,采用偏最小二乘(PLS)法进行变量筛选和回归分析,建立了不同温度下酞酸酯类化合物(PAEs)蒸气压的定量预测模型。模型仅包含温度、相对分子质量、氢原子最高净正电荷3个参数。模型的应用域(AD)可由williams图较好地表征。结果表明,温度和相对分子质量是影响PAEs蒸气压的主要因素,且温度越高、相对分子质量越小时,蒸气压越大。内部验证与外部验证结果表明该模型具有良好的稳健性和预测能力。
According to OECD’s guidelines on the construction and use of quantitative structure-activity relationship (QSAR) model, partial least square (PLS) method was used to carry out variable selection and regression analysis to establish the relationship between phthalate ester Quantitative prediction model of vapor pressure of PAEs. The model contains only three parameters of temperature, relative molecular mass and maximum net positive charge of hydrogen atom. The model’s application domain (AD) can be better characterized by williams plots. The results showed that temperature and relative molecular mass were the main factors affecting the vapor pressure of PAEs. The higher the temperature and the smaller the relative molecular mass, the larger the vapor pressure. Internal and external verification results show that the model has good robustness and predictive ability.