QSPR models for predicting the Kovats retention indices of synthetic ester derivatives based on pyrethrin essential oil

IF 2.2 3区 农林科学 Q3 CHEMISTRY, APPLIED Journal of Essential Oil Research Pub Date : 2023-11-14 DOI:10.1080/10412905.2023.2265376
Mostafa Sadeghi, Esmat Mohammadinasab, Tahereh Momeni Isfahani
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引用次数: 0

Abstract

ABSTRACTIn this study, the chromatographic characteristics of 100 different pyrethroids including ester derivatives of cyclopropanecarboxylic acids were analyzed by measuring their logarithmic kovats retention index (log KRI) using a quantitative structure-retention relationship (QSRR). The log KRI of the studied pyrethroids were modeled by genetic algorithm-structure retention relationships (GA-QSRR) based on linear and nonlinear regression models. The descriptors such as HNar, H0v, and H5p, which express the GETAWAY (geometry, topology, and atom-weights assembly) compound descriptors, have a reasonable correlation with the log KRI. We assessed the predictive strength of the BP-ANN model and demonstrated the potential of the model using various statistical parameters. The statistical parameters such as Q2F1, Q2F2, Q2F3, AAD, RMSE and CCC were used to evaluate the predictive ability of the BP-ANN model. In predicting the log KRI of pyrethroids, the results indicated that the BP-ANN model is more reliable and accurate than the BW-MLR model. KEYWORDS: BP-ANNBW-MLRQSPRKovats retention indexpyrethrin essential oil Disclosure statementNo potential conflict of interest was reported by the authors.
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基于除虫菊酯精油的合成酯衍生物Kovats保留指数的QSPR预测模型
摘要本研究采用定量结构-保留关系(QSRR)测定了100种含环丙羧酸酯衍生物的拟除虫菊酯的对数kovats保留指数(log KRI),分析了其色谱特征。采用基于线性和非线性回归模型的遗传算法-结构保留关系(GA-QSRR)对拟除虫菊酯的对数KRI进行建模。诸如HNar、H0v和H5p等描述符表示了GETAWAY(几何、拓扑和原子量集合)复合描述符,它们与日志KRI具有合理的相关性。我们评估了BP-ANN模型的预测强度,并使用各种统计参数展示了该模型的潜力。采用Q2F1、Q2F2、Q2F3、AAD、RMSE、CCC等统计参数评价BP-ANN模型的预测能力。在拟除虫菊酯的对数KRI预测中,BP-ANN模型比BW-MLR模型更可靠、更准确。关键词:BP-ANNBW-MLRQSPRKovats保留指数除虫菊酯精油披露声明作者未报告潜在利益冲突。
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来源期刊
Journal of Essential Oil Research
Journal of Essential Oil Research 工程技术-食品科技
CiteScore
6.00
自引率
3.30%
发文量
52
审稿时长
18-36 weeks
期刊介绍: Journal of Essential Oil Research ( JEOR) is the major forum for the publication of essential oil research and analysis. Each issue includes studies performed on the chemical composition of some of the 20,000 aromatic plants known in the plant kingdom. JEOR is devoted entirely to all phases of research from every corner of the world by the experts in their field. JEOR''s main areas of focus include: -Analytical chemistry- Biological activity- Biotechnology- Chemical composition- Chemical synthesis- Chemosystematics- Microbiological activity- Plant biochemistry/biosynthesis- Toxicology. Published six times per year, JEOR provides articles on the aromatic principles of a plant or its isolates and are directed toward furthering our readers'' knowledge of the aromatic plant and animal kingdoms.
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