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Updated: May 9, 2025

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
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In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox

Published on: August 28, 2019

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解读氧化芳香化合物的定量结构-活性关系和度形成机制

Zhibin Zhang1, Fei Pan2, Qiong Chen1

  • 1School of Food and Health, Beijing Technology and Business University, Beijing 100048, China.

Food research international (Ottawa, Ont.)
|April 30, 2025
PubMed
概括

定量结构-活性关系 (QSAR) 建模准确预测氧化芳香化合物的度值. 这种通过感官实验验证的计算方法有助于开发新的缩性食品成分.

关键词:
奇异的情况 (astringency) 奇异的情况机器学习 机器学习模拟分子动力学模拟氧化芳香化合物 有氧化芳香化合物量化结构与活动关系 (QSAR)

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All ortho–para directors, excluding halogens, are activating groups. These groups donate electrons to the ring, making the ring carbons electron-rich. Consequently, the reactivity of the aromatic ring towards electrophilic substitution increases. For instance, the nitration of anisole is about 10,000 times faster than the nitration of benzene. The electron-donating effect of the methoxy group in anisole activates the ortho and para positions on the ring and stabilizes the...
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