Zhang, Xiao; Li, Shaochen; Yang, Yandong; Zhao, Yuanhui; Qu, Jiao; Li, Chao published the artcile< Predicting reaction rate constants of ozone with ionic/non-ionic compounds in water>, Reference of 16766-30-6, the main research area is nonylphenol chloroguaiacol ozone reaction rate drinking water purification; Ionic/non-ionic compounds; Ozonation; Partial least squares (PLS); Quantitative structure–activity relationship; Reaction rate constant.
Ozonation is a significant technol. for the mitigation of pollutants in water. The second-order reaction rate constant (kO3) of ozone (O3) with compounds is essential for measuring their reactivity toward O3 and understanding their fate during ozonation. However, there is a huge gap between the number of existing chems. and the available exptl. kO3 values. Moreover, the reactivity of ionizable compounds with different ionization forms toward O3 may differ greatly. In this study, two quant. structure activity relationship (QSAR) models for non-ionic and ionic species, are resp. established with partial least squares (PLS) and support vector machine (SVM) methods based on the large datasets (324 non-ionic states and 188 ionic states). These models exhibit good fitting ability (non-ionic model: R2tr > 0.760; ionic model: R2tr > 0.780), robustness (Q2CUM > 0.700), predictive performance (non-ionic model: R2ext > 0.760; ionic model: R2ext > 0.810) and wide applicability domain. The mol. parameters in two models are revealed to be significantly different, which may be attributed to the significant difference in mol. structures in two datasets and different reactivities of uncharged and charged states toward O3. Addnl., the overall kO3 for compounds at certain pH can be estimated by combining the two single QSAR models. These models and methods can become the effective tools for predicting the conversion rate of pollutants by O3 in the urban sewage and drinking water treatment.
Science of the Total Environment published new progress about Drinking water pollution. 16766-30-6 belongs to class chlorides-buliding-blocks, and the molecular formula is C7H7ClO2, Reference of 16766-30-6.
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics