Department of Civil and Environmental Engineering, Florida International University, Miami, 33174, United States.
Chemosphere. 2010 Feb;78(7):914-21. doi: 10.1016/j.chemosphere.2009.10.019. Epub 2009 Dec 9.
Chlorinated Alkane (CA) is one of the major classes of Disinfection By-Products (DBPs) in chlorinated drinking water. Multi-multivariate regression methods have been used to develop Quantitative Structure-Activity Relationship (QSAR) models between the Energy of the Lowest Unoccupied Molecular Orbital (ELUMO) and three molecular descriptors: namely, number of chlorine (NCl), number of carbon (NC) and the Energy of the Highest Occupied Molecular Orbital (EHOMO). Among different linear QSAR models, the most robust model is ELUMO=-0.1474NCl-0.003766NC+1.9528EHOMO+1.0664 (N=30, R2=0.956, F=188.498, RMSE=0.00762, P=0.000). The model is validated by using internal and external cross validation techniques. The model uncertainties are also quantified through the Bootstrapping and the Taylor methods. Among all the molecular descriptors, number of chlorine (NCl) contributes to the most to the ELUMO of chlorinated alkanes.
氯代烷烃（CA）是氯化饮用水中主要的一类消毒副产物（DBPs）。多变量回归方法已被用于开发最低未占据分子轨道能量（ELUMO）与三个分子描述符之间的定量构效关系（QSAR）模型：氯原子数（NCl）、碳原子数（NC）和最高占据分子轨道能量（EHOMO）。在不同的线性 QSAR 模型中，最稳健的模型是 ELUMO=-0.1474NCl-0.003766NC+1.9528EHOMO+1.0664（N=30，R2=0.956，F=188.498，RMSE=0.00762，P=0.000）。该模型通过内部和外部交叉验证技术进行了验证。模型不确定性也通过自举法和泰勒法进行了量化。在所有分子描述符中，氯原子数（NCl）对氯代烷烃的 ELUMO 贡献最大。
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