有机化合物对四膜虫急性毒性的全球分类模型

IF 6.9 2区环境科学与生态学 Q1 ENGINEERING, CHEMICAL

Process Safety and Environmental Protection Pub Date : 2024-10-31 DOI:10.1016/j.psep.2024.10.108

Xinliang Yu , Zekai Zhang , Hanlu Wang

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引用次数: 0

摘要

预测有机物对四膜虫的毒性类别是一项具有挑战性的任务。研究人员利用反映分子大小、亲水性、极性、氢键、活化的多个卤素取代基和活化的碳碳双键等结构特征的分子描述符子集，建立了 1792 种有毒化学品（pIGC50）对四膜虫的全局定量结构-毒性关系模型。利用随机森林算法，建立了一个九个描述符的分类模型，该模型对测试集中的低毒性分类为第 0 类（pIGC50 < 3.4）和高毒性分类为第 1 类（pIGC50 ≥ 3.4）的化学品的准确率、灵敏度和特异性均高于 91%。这种基于更大适用域的分类模型为预测有机化合物对四膜虫的毒性类别提供了一种潜在的工具。

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Global classification model for acute toxicity of organic compounds towards Tetrahymena pyriformis

Predicting the toxic categories for organics towards Tetrahymena pyriformis is a challenging task. A subset of molecular descriptors reflecting structural characteristics such as molecular size, hydrophilicity, polarity, hydrogen bonds, activated multiple halogen substituents and activated carbon–carbon double bonds, were used for developing global quantitative structure–toxicity relationship models for 1792 toxic chemicals (pIGC₅₀) in Tetrahymena pyriformis. By utilizing the random forest algorithm, a nine–descriptor classification model was established, which yielded accuracy, sensitivity and specificity higher than 91 % for chemicals with low toxicity classified as Class 0 (pIGC₅₀ < 3.4) and with high toxicity classified as Class 1 (pIGC₅₀ ≥ 3.4) in the test set. This classification model based on a larger applicability domain provides a potential tool for predicting the toxic categories for organic compounds towards Tetrahymena pyriformis.

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来源期刊

Process Safety and Environmental Protection 环境科学-工程：化工

CiteScore

11.40

自引率

15.40%

发文量

929

审稿时长

8.0 months

期刊介绍： The Process Safety and Environmental Protection (PSEP) journal is a leading international publication that focuses on the publication of high-quality, original research papers in the field of engineering, specifically those related to the safety of industrial processes and environmental protection. The journal encourages submissions that present new developments in safety and environmental aspects, particularly those that show how research findings can be applied in process engineering design and practice. PSEP is particularly interested in research that brings fresh perspectives to established engineering principles, identifies unsolved problems, or suggests directions for future research. The journal also values contributions that push the boundaries of traditional engineering and welcomes multidisciplinary papers. PSEP's articles are abstracted and indexed by a range of databases and services, which helps to ensure that the journal's research is accessible and recognized in the academic and professional communities. These databases include ANTE, Chemical Abstracts, Chemical Hazards in Industry, Current Contents, Elsevier Engineering Information database, Pascal Francis, Web of Science, Scopus, Engineering Information Database EnCompass LIT (Elsevier), and INSPEC. This wide coverage facilitates the dissemination of the journal's content to a global audience interested in process safety and environmental engineering.