Mechanistic insights into the base-catalyzed hydrolysis of PCDDs via QSAR and DFT approaches

Kun Xie; Haiqin Zhang

doi:10.1039/d5va00397k

December 11, 2025Environmental Science AdvancesOpen Access

Mechanistic insights into the base-catalyzed hydrolysis of PCDDs via QSAR and DFT approaches

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Key Points

The study aims to uncover the factors influencing the hydrolysis rate of PCDDs.
Utilized QSAR and DFT approaches for analysis.
Examined the influence of E LUMO, polarizability, and molecular volume.
Provided a theoretical framework for hydrolysis rate predictions.
Identified E LUMO, polarizability, and molecular volume as significant factors in hydrolysis rates.

Implication

Modeling predicts hydrolysis rate of PCDDs through QSAR, highlighting key molecular influences.

Abstract

The influence of E LUMO , polarizability, and molecular volume on the base-catalyzed hydrolysis rate of PCDDs was revealed. It provided a theoretical foundation for predicting the hydrolysis rate of organic pollutants.

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Cite This Study

Xie et al. (2025) studied this question.

synapsesocial.com/papers/694019342d562116f28f6db4 https://doi.org/10.1039/d5va00397k

View Full Paper

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Mechanistic insights into the base-catalyzed hydrolysis of PCDDs via QSAR and DFT approaches

Key Points

Implication

Abstract

Discussion

Cite This Study

Mechanistic insights into the base-catalyzed hydrolysis of PCDDs via QSAR and DFT approaches

Key Points

Implication

Abstract

Discussion

Cite This Study

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