Environment-friendly PCN derivatives design and environmental behavior simulation based on a multi-activity 3D-QSAR model and molecular dynamics.

Journal of Hazardous Materials
Wenwen GuYu Li

Abstract

A multi-activity three-dimensional quantitative structure-activity relationship (3D-QSAR) model was established based on the comprehensive evaluation index (CEI) of polychlorinated naphthalenes (PCNs). The CEI values were calculated using the vector analysis method in combination with the following parameters: biological toxicity (predicted by logEC50), bioconcentration (predicted by logKow), long-distance migration (predicted by logPL), and biodegradation (predicted by total-score). Additionally, sixty-four CN-70 derivatives with lower CEI values were designed, among which three derivatives with reduced CEI values were selected for verification based on an evaluation of their persistent organic pollutant properties and practicability. Finally, an environmental behavior simulation was conducted via molecular dynamics simulation aided by the Taguchi experimental design by considering the degradation characteristics of the three aforementioned CN-70 derivatives as an example. Only two of the selected CN-70 derivatives were observed to be more easily degraded when compared with the CN-70 molecule (ascending range: 11.57 %-13.57 %) in a real-world setting, which was consistent with the biodegradability prediction results (ascending...Continue Reading

Citations

May 10, 2020·International Journal of Environmental Research and Public Health·Xixi LiBing Chen
Mar 30, 2021·Computational and Structural Biotechnology Journal·Veronika Temml, Zsofia Kutil

❮ Previous
Next ❯

Related Concepts

Related Feeds

Cell Migration

Cell migration is involved in a variety of physiological and pathological processes such as embryonic development, cancer metastasis, blood vessel formation and remoulding, tissue regeneration, immune surveillance and inflammation. Here is the latest research.