An article Normindex for predicting the rate constants of organic contaminants oxygenated with sulfate radical WOS:000514847300082 published article about QSAR MODELS; APPLICABILITY DOMAIN; EXTERNAL VALIDATION; HYDROXYL RADICALS; PULSE-RADIOLYSIS; AQUEOUS-PHASE; CENTER-DOT; DEGRADATION; OXIDATION; MICROPOLLUTANTS in [Shi, Yajuan; Yan, Fangyou; Wang, Qiang] Tianjin Univ Sci & Technol, Sch Chem Engn & Mat Sci, TEDA, 13St 29, Tianjin 300457, Peoples R China; [Jia, Qingzhu] Tianjin Univ Sci & Technol, Sch Marine & Environm Sci, TEDA, 13St 29, Tianjin 300457, Peoples R China in 2020, Cited 57. The Name is 3-Methylbenzoic acid. Through research, I have a further understanding and discovery of 99-04-7. COA of Formula: C8H8O2
The degradation of organic contaminants in aquatic systems has raised immense attention worldwide, and the second-order rate constant (k(SO4)(-)) of water pollutants oxidized by sulfate radical anion is an important index for assessing the degradation efficiency of organics. Herein, a new norm mathematical formula is defined. Based on this, four new descriptors are proposed and a QSPR model is developed for predicting k(SO4)(-) using 30 families of emerging organic pollutants in water. The statistical results fully prove that this model has good fitting effect and stability with R-2 of 0.8862, Q(LOO)(2) of 0.8466, and Q(5-fold)(2) of 0.8329, respectively. The validation results including cross validation, applicability domain analysis, and model comparison show that this model has good robustness, predictive performance, and reliability. These decent results indicate that the new norm mathematical formula is effective in calculating descriptors and the norm indexes have a great application for evaluating the transformation fate of organic pollutants by sulfate radical in aquatic systems.
COA of Formula: C8H8O2. About 3-Methylbenzoic acid, If you have any questions, you can contact Shi, YJ; Yan, FY; Jia, QZ; Wang, Q or concate me.
Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com