{"title":"Exploring QSTR and q-RASTR modeling of agrochemical toxicity on cabbage for environmental safety and human health.","authors":"Surbhi Jyoti, Anjali Murmu, Balaji Wamanrao Matore, Jagadish Singh, Partha Pratim Roy","doi":"10.1007/s11356-025-36033-y","DOIUrl":null,"url":null,"abstract":"<p><p>Cabbage is a widely consumed vegetable in the human diet because of its low cost, broad availability and high nutritional value. The rising use of pesticides in food production creates a need to assess vegetable toxicity, which primarily results from residues in food products and environmental exposure. The study aims to offer exploration of vegetable toxicity in cabbage with the help of reliable QSTR and q-RASTR models. All the developed models were robust and predictive enough (Q<sup>2</sup><sub>LOO</sub> = 0.7491-0.8164, Q<sup>2</sup>F<sub>1</sub> = 0.5243-0.6253, Q<sup>2</sup>F<sub>2</sub> = 0.513-0.617, MAE<sub>ext</sub> = 0.495-0.690). Furthermore, the reliability and predictability of models were assessed and confirmed by applicability domain and prediction reliability indicator analysis. Additionally, different machine learning models were developed to making effective predictions and multiple linear regression (MLR) comparison. Consensus approach was advocated data gap filling for USEPA ECOTOX database compounds. The most and least toxic compounds from both MLR model predictions were prioritized and analyzed. Mechanistic interpretation highlighted the structural features or fragments responsible for the agrochemical toxicity and a safe approach for designing green chemicals minimizing the toxicity. This first reported study can be useful for toxicity profiling, data gap filling and designing safer and green agrochemical for minimizing vegetable toxicity, healthy human life and environmental safety.</p>","PeriodicalId":545,"journal":{"name":"Environmental Science and Pollution Research","volume":" ","pages":""},"PeriodicalIF":5.8000,"publicationDate":"2025-02-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Environmental Science and Pollution Research","FirstCategoryId":"93","ListUrlMain":"https://doi.org/10.1007/s11356-025-36033-y","RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"0","JCRName":"ENVIRONMENTAL SCIENCES","Score":null,"Total":0}
引用次数: 0
Abstract
Cabbage is a widely consumed vegetable in the human diet because of its low cost, broad availability and high nutritional value. The rising use of pesticides in food production creates a need to assess vegetable toxicity, which primarily results from residues in food products and environmental exposure. The study aims to offer exploration of vegetable toxicity in cabbage with the help of reliable QSTR and q-RASTR models. All the developed models were robust and predictive enough (Q2LOO = 0.7491-0.8164, Q2F1 = 0.5243-0.6253, Q2F2 = 0.513-0.617, MAEext = 0.495-0.690). Furthermore, the reliability and predictability of models were assessed and confirmed by applicability domain and prediction reliability indicator analysis. Additionally, different machine learning models were developed to making effective predictions and multiple linear regression (MLR) comparison. Consensus approach was advocated data gap filling for USEPA ECOTOX database compounds. The most and least toxic compounds from both MLR model predictions were prioritized and analyzed. Mechanistic interpretation highlighted the structural features or fragments responsible for the agrochemical toxicity and a safe approach for designing green chemicals minimizing the toxicity. This first reported study can be useful for toxicity profiling, data gap filling and designing safer and green agrochemical for minimizing vegetable toxicity, healthy human life and environmental safety.
期刊介绍:
Environmental Science and Pollution Research (ESPR) serves the international community in all areas of Environmental Science and related subjects with emphasis on chemical compounds. This includes:
- Terrestrial Biology and Ecology
- Aquatic Biology and Ecology
- Atmospheric Chemistry
- Environmental Microbiology/Biobased Energy Sources
- Phytoremediation and Ecosystem Restoration
- Environmental Analyses and Monitoring
- Assessment of Risks and Interactions of Pollutants in the Environment
- Conservation Biology and Sustainable Agriculture
- Impact of Chemicals/Pollutants on Human and Animal Health
It reports from a broad interdisciplinary outlook.