QSPRs for Molecular Diffusion Coefficients in Polymeric Passive Samplers: A Comparison of Simple Molecular and Quantum-mechanical Sigma-moment Descriptors
QSPRs for Molecular Diffusion Coefficients in Polymeric Passive Samplers: A Comparison of Simple Molecular and Quantum-mechanical Sigma-moment Descriptors
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DOI：
10.1002/minf.201800110
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发表时间：
2019-08-01
影响因子：
3.6
通讯作者：
Parnis, J. Mark
中科院分区：
文献类型：
--
作者：
Lampic, Alina M.;Mackay, Donald;Parnis, J. Mark
线性定量结构-性质关系（QSPR）的预测扩散系数（log D-p）的开发有机污染物在两个常见的被动采样器材料，聚二甲基硅氧烷（PDMS）和低密度聚乙烯（LDPE）。对PDMS和LDPE的文献数据进行汇编，分别得到196和79种化合物的最终数据集。数据集包含的化合物的log D-p值范围分别超过PDMS和LDPE的约5个log单位和3个log单位。使用简单的分子描述符或基于量子化学的COSMO-RS sigma矩描述符的log D-p预测的质量进行了比较。对于PDMS，σ矩描述子QSPR的相关系数为R-2 = 0.85，均方根误差（RMSE）为0.36;对于LDPE，分子描述子QSPR的相关系数为R-2 = 0.78，均方根误差（RMSE）为0.45。log D-p的最终相关系数为R-2 = 0.86，RMSE为0.21。sigma矩描述符QSPR导致log D-p的相关系数为R-2 = 0.66，RMSE为0.33。因此，与PDMS中有机污染物更常用的分子描述符相比，基于西格玛矩的描述符是一种可行的选择。描述符在每个QSPR的意义进行了讨论。
Linear quantitative structure-property relationships (QSPRs) for the prediction of diffusion coefficients (log D-p) were developed for organic contaminants in two common passive sampler materials, polydimethylsiloxane (PDMS) and low-density polyethylene (LDPE). Literature data was compiled for both PDMS and LDPE resulting in final data sets of 196 and 79 compounds, respectively. Data sets contained compounds with log D-p values that ranged over about 5 log units and 3 log units for PDMS and LDPE, respectively. The quality of log D-p prediction using either simple molecular descriptors or quantum-chemical based COSMO-RS sigma moment descriptors was compared for both materials. For PDMS, the sigma moment descriptor QSPR had the best predictivity with a correlation coefficient of R-2 = 0.85 and root mean square error (RMSE) of 0.36 for log D-p. The molecular descriptor QSPR resulted in a correlation coefficient of R-2 = 0.78 and RMSE of 0.45 for log D-p. For LDPE, the molecular descriptor QSPR had the best predictivity, with the final correlation coefficient of R-2 = 0.86 and RMSE of 0.21 for log D-p. The sigma moment descriptor QSPR resulted in a correlation coefficient of R-2 = 0.66 and RMSE of 0.33 for log D-p. The purely electronic structure-based sigma moments are therefore shown to be a viable option for descriptors compared to the more commonly used molecular descriptors for organic contaminants in PDMS. The significance of the descriptors in each QSPR is discussed.