KWR Watercycle Research Institute, P.O. box 1072, 3430 BB Nieuwegein, The Netherlands.
Water Sci Technol. 2012;66(7):1446-53. doi: 10.2166/wst.2012.328.
Emerging (chemical) substances are increasingly found in water sources and must be removed by water treatment systems. However, the treatment efficiency regarding these substances is often unknown. A promising approach is using QSARs (quantitative structure activity relationships) or QSPRs (quantitative structure property relationships) to correlate the existing knowledge of a compound's chemical structure to water treatment process properties, such as a biological activity or physico-chemical property. As UV/H(2)O(2) treatment of water is an important barrier against priority pollutants, a QSAR model has been developed for the prediction of a typical physico-chemical property: i.e. hydroxyl radical reaction constants. Hydroxyl radicals are highly reactive and therefore largely responsible for a compound's degradation during UV/H(2)O(2) treatment. A good correlation is found for the training data set. Chemical parameters that were related to charge on C atoms and topology of the compound were found to be important for the hydroxyl radical rate constants. So far, these results look promising, but further research is still required to increase the predictability of the model and to develop QSAR models for other physico-chemical properties.
新兴（化学）物质越来越多地出现在水源中，必须通过水处理系统去除。然而，这些物质的处理效率往往未知。一种有前途的方法是使用 QSAR（定量构效关系）或 QSPR（定量构效关系）将化合物的化学结构的现有知识与水处理过程特性（如生物活性或物理化学性质）相关联。由于 UV/H 2 O 2 水处理是对抗优先污染物的重要屏障，因此已经开发了一种用于预测典型物理化学性质的 QSAR 模型：即羟基自由基反应常数。羟基自由基具有高反应性，因此在很大程度上负责化合物在 UV/H 2 O 2 处理过程中的降解。在训练数据集上发现了很好的相关性。发现与 C 原子上的电荷和化合物拓扑结构相关的化学参数对羟基自由基速率常数很重要。到目前为止，这些结果看起来很有希望，但仍需要进一步研究来提高模型的可预测性，并开发用于其他物理化学性质的 QSAR 模型。
