QSAR modeling of algal low level toxicity values of different phenol and aniline derivatives using 2D descriptors was written by Seth, Arnab;Roy, Kunal. And the article was included in Aquatic Toxicology in 2020.Quality Control of 4-Chlororesorcinol The following contents are mentioned in the article:
The deposition of different types of phenol and aniline derivatives in the aquatic environment leads to toxicity to living organisms. Under such condition, evaluation of these toxicants is very much important. Due to non-availability of sufficient exptl. data as well as sufficient number of Quant. Structure-Activity Relationship (QSAR) models for the low level toxicity values for such pollutants, we have employed here the partial least squares (PLS) regression for the development of robust and predictive QSAR models using low level toxicity values against algal species. Here, we have used both Extended Topochem. Atom (ETA) and non-ETA indexes as 2D descriptors for model development. The statistical validation parameters ensure the robustness and the predictivity of the developed models. From the insights of the final PLS models, it can be concluded that presence of nitro groups (in the ortho position to phenolic hydroxyl group increasing intramol. hydrogen bonding capacity), presence of chlorine substituents (influencing lipophilicity) especially at the para position, oxygen and nitrogen at the topol. distance three, aliphatic side chain (contributing to hydrophobicity), mols. with large size atoms and higher mol. bulk will increase the toxicity towards the algal species. On the other hand, the phenol ring without any substituent or with a polar substituent (like amino group), presence of chlorine at ortho-ortho or ortho-para position, absence of nitro group, presence of chlorine and oxygen at the topol. distance three, presence of lower number of aliphatic groups will decrease the toxic effect towards the algal species. This study involved multiple reactions and reactants, such as 4-Chlororesorcinol (cas: 95-88-5Quality Control of 4-Chlororesorcinol).
4-Chlororesorcinol (cas: 95-88-5) belongs to organic chlorides. Organic chlorides are compounds containing a carbon-chlorine bond, which are widely used in the oil field as a wax dissolver. Alkanes and aryl alkanes may be chlorinated under free radical conditions, with UV light. However, the extent of chlorination is difficult to control.Quality Control of 4-Chlororesorcinol
Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics