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

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 logEC), bioconcentration (predicted by logK), long-distance migration (predicted by logP), 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 range: 14.94 %-22.49 %) obtained through the molecular docking studies. The multi-activity 3D-QSAR model established in this study overcame the limitations of generating molecular designs based on single-effect models from the source because it focused on the multiple effects of the pollutants.