Quantitative structure-activity relationship models for predicting singlet oxygen reaction rate constants of dissociating organic compounds was written by Li, Tiantian;Huang, Yu;Wei, Gaoliang;Zhang, Ya-nan;Zhao, Yuanhui;Crittenden, John C.;Li, Chao. And the article was included in Science of the Total Environment in 2020.Computed Properties of C6H5ClO2 The following contents are mentioned in the article:
As singlet oxygen (1O2) is ubiquitous in the environment, 1O2-involved oxidation may play an important role in the transformation and fate of organic pollutants. Accordingly, the reaction rate constants (k1O2) of organic compounds with 1O2 are important to determine the environmental fate and persistence assessment of organic pollutants. However, currently there are limited k1O2 data available, especially for organic chems. with different charged (deprotonated/protonated) forms. Herein three quant. structure-activity relationship (QSAR) models (one comprehensive model and two models for neutral and deprotonated mols.) were created for predicting aqueous k1O2 values for diversely dissociating mols. The models include larger datasets (180 chems.) and have wider applicability domain than previous ones. Mol. structural characteristics (only half-wave potential is present in both models) determining the 1O2 reaction rate of neutral and deprotonated mols. vary greatly. The comparison results of predicting k1O2 values of organic compounds at certain pH conditions show that the combination of the QSAR models for neutral and deprotonated mols. has advantages over the comprehensive QSAR model. This work is the first study to predict k1O2 for a wide variety of neutral and deprotonated mols. and provides an important tool for assessing the fate of organic pollutants in aquatic environments. This study involved multiple reactions and reactants, such as 4-Chlororesorcinol (cas: 95-88-5Computed Properties of C6H5ClO2).
4-Chlororesorcinol (cas: 95-88-5) belongs to organic chlorides. Organochlorines are organic compounds having multiple chlorine atoms. They were the first synthetic pesticides that were used in agriculture. They are resistant to most microbial and chemical degradations. The haloform reaction, using chlorine and sodium hydroxide, is also able to generate alkyl halides from methyl ketones, and related compounds. Chloroform was formerly produced thus.Computed Properties of C6H5ClO2
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics