Vakarelska, Ekaterina published the artcilePersistent organic pollutants (POPs) – QSPR classification models by means of Machine learning strategies, Name: Coronene, the publication is Chemosphere (2022), 287(Part_2), 132189, database is CAplus and MEDLINE.
Persistent Organic pollutants (POPs) are toxic chems. with a shallow degradation rate and global neg. impact. Their physicochem. is combined with the complex effects of long-term POPs accumulation in the environment and transport function through the food chain. That is why POPs have been linked to adverse effects on human health and animals. They circulate globally via different environmental pathways, and could be detected in regions far from their source of origin. The primary goal of the present study is to carry out classification of various representatives of POPs using different theor. descriptors (mol., structural) to develop quant. structure-properties relationship (QSPR) models for predicting important properties POPs. Multivariate statistical methods such as hierarchical cluster anal., principal components anal. and self-organizing maps were applied to reach excellent partitioning of 149 representatives of POPs into 4 classes using ten most appropriate descriptors (out of 63) defined by variable reduction procedure. The predictive capabilities of the defined classes could be applied as a pattern recognition for new and unidentified POPs, based only on structural properties that similar mols. may have. The addnl. self-organizing maps technique made it possible to visualize the feature-space and investigate possible patterns and similarities between POPs mols. It contributes to confirmation of the proper classification into four classes. Based on SOM results, the effect of each variable and pattern formation has been presented.
Chemosphere published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C2H4ClNO, Name: Coronene.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
Catalysis – Wikipedia