Persistent organic contaminants in the environment pose an environmental risk due to widespread occurrence and toxic properties. Advanced oxidation processes (AOPs) are treatment methods that have been used to successfully degrade organic contaminants in water, soil, sediments and sludge. Reaction rate constants (k) for peroxy acid treatment of 10 substituted naphthalene compounds were determined. The treatment method utilized acetic acid, hydrogen peroxide and a sulphuric acid catalyst to degrade the polyaromatic structures found in the compounds. Molecular structures of the selected compounds were derived at the B3LYP/6-31G* level of theory. Property-encoded surface translator (PEST) descriptors were calculated from B3LYP/6-31G* optimized structures and were found to have significant levels of correlation with k. Models using minimum local ionization potential (PIP.MIN) and a histogram [bin] of the gradient of the K electronic kinetic energy normal to the isosurface (DKN) were evaluated and found to agree within 10% of experimentally derived values of k in most instances. Results show that a combination of PEST descriptors could be used to predict reactivity by the peroxy-acid process. The PEST technology could prove to be a valuable asset for effective remediation design by predicting reaction outcomes for substituted naphthalene compounds and possibly other hydrophobic organic compounds (HOCs).

由于普遍存在的环境和有毒特性，环境中的持久性有机污染物构成环境风险。先进的氧化工艺（AOP）是已成功降解水，土壤，沉积物和污泥中有机污染物的处理方法。反应速率常数（k）用于过氧酸处理，确定了10种取代的萘化合物。该处理方法利用乙酸，过氧化氢和硫酸催化剂来降解化合物中发现的多芳族结构。所选化合物的分子结构是从理论上的B3LYP / 6-31G *推导出来的。从B3LYP / 6-31G *优化的结构计算出属性编码的表面翻译器（PEST）描述符，发现该描述符与k有显着的相关性。使用最小局部电离势（PIP.MIN）和垂直于等值面（DKN）的K电子动能梯度的直方图[bin]的模型经过评估，发现在k的实验得出值的10％以内在大多数情况下。结果表明，PEST描述符的组合可用于通过过氧酸过程预测反应性。通过预测取代的萘化合物和可能的其他疏水性有机化合物（HOC）的反应结果，PEST技术可能被证明是有效补救设计的宝贵资产。