Development of reliable quantitative structure-toxicity relationship models for toxicity prediction of benzene derivatives using semiempirical descriptors was written by Singh, Ayushi;Kumar, Sunil;Kapoor, Archana;Kumar, Parvin;Kumar, Ashwani. And the article was included in Toxicology Mechanisms and Methods.Name: 4-Chlororesorcinol The following contents are mentioned in the article:
The Health and environmental hazards of benzene and nitrobenzene (NB) derivatives have remained a topic of interest of researchers. In silico methods for prediction of toxicity of chems. have proved their worth in accurate forecast of environmental as well as health toxicity and are strongly recommended by regulatory authorities. Two quant. structure-toxicity relationship (QSTR) models explaining Scenedesmus obliquus toxicity trends among 39 benzene derivatives and Tetrahymena pyriformis toxicity of 103 NB and 392 benzene derivatives are developed using semiempirical quantum chem. parameters. The best constructed QSTR models have good fitting ability (R2 = 0.8053, 0.7591, and 0.8283) and robustness (Q2LOO = 0.7507, 0.7227, and 0.8194; Q2LMO = 0.7338, 0.7153, and 0.8172). The external predictivity of all the models are quite good (R2EXT = 0.8256, 0.9349, and 0.8698). Electronegativity, Cosmo volume, total energy, and mol. weight are responsible for the increase and decrease of toxicity of benzene derivatives against S. obliquus while electronegativity, electrophilicity index, the heat of formation, total energy, hydrophobicity, and cosmo volume are responsible for modulation of toxicity of NB and benzene derivatives toward T. pyriformis. These models fulfill the requirements of all the five OECD principles. This study involved multiple reactions and reactants, such as 4-Chlororesorcinol (cas: 95-88-5Name: 4-Chlororesorcinol).
4-Chlororesorcinol (cas: 95-88-5) belongs to organic chlorides. Organic chlorides can be used in production of: PVC, pesticides, chloromethane, teflon, insulators. Organochlorine compounds are lipophylic, meaning they are more soluble in fat than in water. This gives them a high tenancy to accumulate in the food chain (biomagnification).Name: 4-Chlororesorcinol
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics