Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationships
Sulfonylureas are widely used herbicides globally; however, the health risks associated with exposure to these compounds are poorly understood. This study used fuzzy clustering to categorize 44 sulfonylurea compounds into three risk priority levels (I, II, and III) and further investigated their str...
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Elsevier
2025-03-01
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| Series: | Ecotoxicology and Environmental Safety |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0147651325003094 |
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| author | Zhi-Cong He Tao Zhang Xin-Fang Lu Rui Li Wei Peng Fei Ding |
| author_facet | Zhi-Cong He Tao Zhang Xin-Fang Lu Rui Li Wei Peng Fei Ding |
| author_sort | Zhi-Cong He |
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| description | Sulfonylureas are widely used herbicides globally; however, the health risks associated with exposure to these compounds are poorly understood. This study used fuzzy clustering to categorize 44 sulfonylurea compounds into three risk priority levels (I, II, and III) and further investigated their structure-toxicity relationships. The order of the risk priority levels was level I＜level II＜level III. The pecking order of protein affinity was on the order of 104 M−1, which was consistent with the order of the risk priority levels. Moreover, toxic conjugations induced significant changes in protein conformation, with high-risk sulfonylurea causing substantial conformational changes. Given that the conformations of sulfonylurea within the reactive domain were highly similar, the patterns of toxic actions were considerably similar as well. Structure-toxicity relationship analysis indicated a positive correlation among Gibbs free energy change (ΔG°), affinity between sulfonylurea and protein, logarithm of the octanol-water partition coefficient (logKow), and risk priority. Specifically, a higher ΔG° value corresponded to stronger affinity, and a higher logKow value corresponded to a higher environment risk. The electronegativity of the aromatic ring on the left side of the sulfonylurea molecule is a key determinant influencing affinity - higher electronegativity of this aromatic ring weakened the affinity of sulfonylurea for protein and reduced the risk. When the aromatic ring on the left side of sulfonylurea was consistent, an increase in the electronegativity of the heterocyclic ring on the right side resulted in a stronger affinity for protein and an increased risk. This study provides a mechanistic foundation for evaluating the health risks associated with exposure to sulfonylurea. |
| format | Article |
| id | doaj-art-8b6d7780c2d54b83a3f40eb42ae581cd |
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| publisher | Elsevier |
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| series | Ecotoxicology and Environmental Safety |
| spelling | doaj-art-8b6d7780c2d54b83a3f40eb42ae581cd2025-08-20T02:06:19ZengElsevierEcotoxicology and Environmental Safety0147-65132025-03-0129211797310.1016/j.ecoenv.2025.117973Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationshipsZhi-Cong He0Tao Zhang1Xin-Fang Lu2Rui Li3Wei Peng4Fei Ding5School of Water and Environment, Key Laboratory of Subsurface Hydrology and Ecological Effect in Arid Region of Ministry of Education, Key Laboratory of Ecohydrology and Water Security in Arid and Semi-Arid Regions of Ministry of Water Resources, Chang’an University, Xi’an 710054, ChinaSchool of Water and Environment, Key Laboratory of Subsurface Hydrology and Ecological Effect in Arid Region of Ministry of Education, Key Laboratory of Ecohydrology and Water Security in Arid and Semi-Arid Regions of Ministry of Water Resources, Chang’an University, Xi’an 710054, ChinaSchool of Water and Environment, Key Laboratory of Subsurface Hydrology and Ecological Effect in Arid Region of Ministry of Education, Key Laboratory of Ecohydrology and Water Security in Arid and Semi-Arid Regions of Ministry of Water Resources, Chang’an University, Xi’an 710054, ChinaSchool of Water and Environment, Key Laboratory of Subsurface Hydrology and Ecological Effect in Arid Region of Ministry of Education, Key Laboratory of Ecohydrology and Water Security in Arid and Semi-Arid Regions of Ministry of Water Resources, Chang’an University, Xi’an 710054, ChinaState Key Laboratory of Microbial Technology, Shandong University, Qingdao 266237, China; Corresponding author.School of Water and Environment, Key Laboratory of Subsurface Hydrology and Ecological Effect in Arid Region of Ministry of Education, Key Laboratory of Ecohydrology and Water Security in Arid and Semi-Arid Regions of Ministry of Water Resources, Chang’an University, Xi’an 710054, China; College of Science, China Agricultural University, Beijing 100193, China; Corresponding author at: School of Water and Environment, Key Laboratory of Subsurface Hydrology and Ecological Effect in Arid Region of Ministry of Education, Key Laboratory of Ecohydrology and Water Security in Arid and Semi-Arid Regions of Ministry of Water Resources, Chang’an University, Xi’an 710054, China.Sulfonylureas are widely used herbicides globally; however, the health risks associated with exposure to these compounds are poorly understood. This study used fuzzy clustering to categorize 44 sulfonylurea compounds into three risk priority levels (I, II, and III) and further investigated their structure-toxicity relationships. The order of the risk priority levels was level I＜level II＜level III. The pecking order of protein affinity was on the order of 104 M−1, which was consistent with the order of the risk priority levels. Moreover, toxic conjugations induced significant changes in protein conformation, with high-risk sulfonylurea causing substantial conformational changes. Given that the conformations of sulfonylurea within the reactive domain were highly similar, the patterns of toxic actions were considerably similar as well. Structure-toxicity relationship analysis indicated a positive correlation among Gibbs free energy change (ΔG°), affinity between sulfonylurea and protein, logarithm of the octanol-water partition coefficient (logKow), and risk priority. Specifically, a higher ΔG° value corresponded to stronger affinity, and a higher logKow value corresponded to a higher environment risk. The electronegativity of the aromatic ring on the left side of the sulfonylurea molecule is a key determinant influencing affinity - higher electronegativity of this aromatic ring weakened the affinity of sulfonylurea for protein and reduced the risk. When the aromatic ring on the left side of sulfonylurea was consistent, an increase in the electronegativity of the heterocyclic ring on the right side resulted in a stronger affinity for protein and an increased risk. This study provides a mechanistic foundation for evaluating the health risks associated with exposure to sulfonylurea.http://www.sciencedirect.com/science/article/pii/S0147651325003094SulfonylureaProtein affinityStructure-toxicity relationshipRisk priorityToxic action profile |
| spellingShingle | Zhi-Cong He Tao Zhang Xin-Fang Lu Rui Li Wei Peng Fei Ding Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationships Ecotoxicology and Environmental Safety Sulfonylurea Protein affinity Structure-toxicity relationship Risk priority Toxic action profile |
| title | Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationships |
| title_full | Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationships |
| title_fullStr | Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationships |
| title_full_unstemmed | Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationships |
| title_short | Assessing the environmental risks of sulfonylurea pollutants: Insights into the risk priority and structure-toxicity relationships |
| title_sort | assessing the environmental risks of sulfonylurea pollutants insights into the risk priority and structure toxicity relationships |
| topic | Sulfonylurea Protein affinity Structure-toxicity relationship Risk priority Toxic action profile |
| url | http://www.sciencedirect.com/science/article/pii/S0147651325003094 |
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