Prediction of aquatic toxicity of benzene derivatives using molecular descriptor from atomic weighted vectors was written by Martinez-Lopez, Yoan;Barigye, Stephen J.;Martinez-Santiago, Oscar;Marrero-Ponce, Yovani;Green, James;Castillo-Garit, Juan A.. And the article was included in Environmental Toxicology and Pharmacology in 2017.Computed Properties of C6H5ClO2 The following contents are mentioned in the article:
Several descriptors from atom weighted vectors are used in the prediction of aquatic toxicity of set of organic compounds of 392 benzene derivatives to the protozoo ciliate Tetrahymena pyriformis (log(IGC50)-1). These descriptors are calculated using the MD-LOVIs software and various Aggregation Operators are examined with the aim comparing their performances in predicting aquatic toxicity. Variability anal. is used to quantify the information content of these mol. descriptors by an information theory-based algorithm. Multiple Linear Regression with Genetic Algorithms is used to obtain models of the structure-toxicity relationships; the best model shows values of Q2 = 0.830 and R2 = 0.837 using six variables. The authors’ models compare favorably with other previously published models that use the same data set. The obtained results suggest that these descriptors provide an effective alternative for determining aquatic toxicity of benzene derivatives 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. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. Aryl chlorides may be prepared by the Friedel-Crafts halogenation, using chlorine and a Lewis acid catalyst.Computed Properties of C6H5ClO2
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics