Pub Date : 2024-06-27DOI: 10.1007/s00244-024-01077-7
Limin Dang
A set of quantum chemical descriptors (molecular polarization, heat capacity, entropy, Mulliken net charge of the most positive hydrogen atom, APT charge of the most negative atom and APT charge of the most positive atom with hydrogen summed into heavy atoms) was successfully used to establish the classification models for the toxicity pLC50 of pesticides in Americamysis bahia. The optimal random forest model (Class Model A) yielded predictive accuracy of 100% (training set of 217 pesticides), 95.8% (test set of 72 pesticides) and 99.0% (total set of 289 pesticides), which were very satisfactory, compared with previous classification models reported for the toxicity of compounds in aquatic organisms. Therefore, it is reasonable to apply the quantum chemical descriptors associated with molecular structural information on molecular bulk, chemical reactivity and weak interactions, to develop classification models for the toxicity pLC50 of pesticides in A. bahia.
{"title":"Classification Model of Pesticide Toxicity in Americamysis bahia Based on Quantum Chemical Descriptors","authors":"Limin Dang","doi":"10.1007/s00244-024-01077-7","DOIUrl":"10.1007/s00244-024-01077-7","url":null,"abstract":"<div><p>A set of quantum chemical descriptors (molecular polarization, heat capacity, entropy, Mulliken net charge of the most positive hydrogen atom, APT charge of the most negative atom and APT charge of the most positive atom with hydrogen summed into heavy atoms) was successfully used to establish the classification models for the toxicity pLC<sub>50</sub> of pesticides in <i>Americamysis bahia</i>. The optimal random forest model (Class Model A) yielded predictive accuracy of 100% (training set of 217 pesticides), 95.8% (test set of 72 pesticides) and 99.0% (total set of 289 pesticides), which were very satisfactory, compared with previous classification models reported for the toxicity of compounds in aquatic organisms. Therefore, it is reasonable to apply the quantum chemical descriptors associated with molecular structural information on molecular bulk, chemical reactivity and weak interactions, to develop classification models for the toxicity pLC<sub>50</sub> of pesticides in <i>A. bahia</i>.</p></div>","PeriodicalId":8377,"journal":{"name":"Archives of Environmental Contamination and Toxicology","volume":"87 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141465837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-26DOI: 10.1007/s00244-024-01074-w
Juliana Rodrigues da Costa, Mariana V. Capparelli, Pedro Magalhães Padilha, Emanuelle Borges, Andressa C. Ramaglia, Michelle Roberta dos Santos, Alessandra Augusto
Environmental stressors in aquatic organisms can be assessed using a bioenergetic approach based on the evaluation of changes in their physiological parameters. We evaluated the chronic effects of cadmium (Cd2+) on the energy balance as well as the survival, growth, metabolism, nitrogen excretion, hepatosomatic index, oxidized energy substrate, and osmoregulation of the shrimp Penaeus vannamei with the hypothesis that the high energy demand related to the homeostatic regulation of Cd2+could disrupt the energy balance and as a consequence, their physiological functions. The shrimp exposed to Cd2+ had higher mortality (30%), directed more energy into growth (33% of energy intake), ingested 10% more energy, and defecated less than control animals. Cd2+ exposure caused a tendency to decrease metabolism and ammonia excretion but did not alter the hepatosomatic index, type of energy substrate oxidized, and the hyperosmorregulatory pattern of the species. The Cd+2 exposure may have induced a trade-off response because there was a growth rate increase accompanied by increased mortality.
{"title":"Chronic Cadmium Exposure can Alter Energy Allocation to Physiological Functions in the Shrimp Penaeus vannamei","authors":"Juliana Rodrigues da Costa, Mariana V. Capparelli, Pedro Magalhães Padilha, Emanuelle Borges, Andressa C. Ramaglia, Michelle Roberta dos Santos, Alessandra Augusto","doi":"10.1007/s00244-024-01074-w","DOIUrl":"10.1007/s00244-024-01074-w","url":null,"abstract":"<div><p>Environmental stressors in aquatic organisms can be assessed using a bioenergetic approach based on the evaluation of changes in their physiological parameters. We evaluated the chronic effects of cadmium (Cd<sup>2+</sup>) on the energy balance as well as the survival, growth, metabolism, nitrogen excretion, hepatosomatic index, oxidized energy substrate, and osmoregulation of the shrimp <i>Penaeus vannamei</i> with the hypothesis that the high energy demand related to the homeostatic regulation of Cd<sup>2+</sup>could disrupt the energy balance and as a consequence, their physiological functions. The shrimp exposed to Cd<sup>2+</sup> had higher mortality (30%), directed more energy into growth (33% of energy intake), ingested 10% more energy, and defecated less than control animals. Cd<sup>2+</sup> exposure caused a tendency to decrease metabolism and ammonia excretion but did not alter the hepatosomatic index, type of energy substrate oxidized, and the hyperosmorregulatory pattern of the species. The Cd<sup>+2</sup> exposure may have induced a trade-off response because there was a growth rate increase accompanied by increased mortality.</p></div>","PeriodicalId":8377,"journal":{"name":"Archives of Environmental Contamination and Toxicology","volume":"87 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141449471","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-19DOI: 10.1007/s00244-024-01073-x
Sebastiano La Maestra, Mirko Benvenuti, Stefano Alberti, Linda Ferrea, Francesco D’Agostini
Plastics are synthetic organic compounds whose widespread use generates enormous waste. Different processes, such as mechanical abrasion, microbiological activity, and UVB irradiation, can fragment the plastic material and generate microplastics (MPs). MPs are ubiquitous, and various organisms, including humans, can ingest or inhale them, with potential adverse health effects. The differences between UV-aged and virgin particles were studied to evaluate the genotoxic damage and oxidative stress induced by polystyrene MPs with 1 and 5 µm sizes on the monocyte-like cell line (THP-1). Fourier transform infrared spectroscopy and Ζ-potential measurements were used to characterise MP particles after UVB exposure. Cells exposed to MPs show a widespread change in the cellular environment with the generation of reactive oxidative species (ROS), as indicated by the increased malondialdehyde level. The occurrence of genotoxic damage is correlated to the smaller size and ageing state of the MPs. The biochemical and genomic alterations observed in this in vitro study suggest that MPs, ubiquitous pollutants, following natural degradation and oxidation processes can cause various adverse effects on the health of the exposed population, making it necessary to carry out further studies to better define the real risk.
{"title":"UVB-Aged Microplastics and Cellular Damage: An in Vitro Study","authors":"Sebastiano La Maestra, Mirko Benvenuti, Stefano Alberti, Linda Ferrea, Francesco D’Agostini","doi":"10.1007/s00244-024-01073-x","DOIUrl":"10.1007/s00244-024-01073-x","url":null,"abstract":"<div><p>Plastics are synthetic organic compounds whose widespread use generates enormous waste. Different processes, such as mechanical abrasion, microbiological activity, and UVB irradiation, can fragment the plastic material and generate microplastics (MPs). MPs are ubiquitous, and various organisms, including humans, can ingest or inhale them, with potential adverse health effects. The differences between UV-aged and virgin particles were studied to evaluate the genotoxic damage and oxidative stress induced by polystyrene MPs with 1 and 5 µm sizes on the monocyte-like cell line (THP-1). Fourier transform infrared spectroscopy and Ζ-potential measurements were used to characterise MP particles after UVB exposure. Cells exposed to MPs show a widespread change in the cellular environment with the generation of reactive oxidative species (ROS), as indicated by the increased malondialdehyde level. The occurrence of genotoxic damage is correlated to the smaller size and ageing state of the MPs. The biochemical and genomic alterations observed in this in vitro study suggest that MPs, ubiquitous pollutants, following natural degradation and oxidation processes can cause various adverse effects on the health of the exposed population, making it necessary to carry out further studies to better define the real risk.</p></div>","PeriodicalId":8377,"journal":{"name":"Archives of Environmental Contamination and Toxicology","volume":"87 1","pages":""},"PeriodicalIF":3.7,"publicationDate":"2024-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11283437/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141417515","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-13DOI: 10.1007/s00244-024-01069-7
Laura Gasque-Belz, Bradley Park, Steven Siciliano, Natacha Hogan, Lynn Weber, Patrick Campbell, Rachel Peters, Mark Hanson, Markus Hecker
Complex mixtures of chemicals present in groundwater at legacy-contaminated industrial sites can pose significant risks to adjacent surface waters. The combination of short-term molecular and chronic apical effect assessments is a promising approach to characterize the potential hazard of such complex mixtures. The objectives of this study were to: (1) assess the apical effects (survival, growth, development, and liver histopathology) after chronic exposure of early life stages (ELSs) of fathead minnows (FHM; Pimephales promelas) to contaminated groundwater from a legacy-contaminated pesticide manufacturing and packaging plant, and (2) identify possible molecular mechanisms responsible for these effects by comparing results to mechanistic outcomes previously determined by a short-term reduced transcriptome assay (EcoToxChips). This study revealed a significant increase in mortality and prevalence of spinal curvatures, as well as a significant reduction in the length of FHMs exposed to the groundwater mixtures in a concentration-dependent manner. There was an increasing trend in the prevalence of edema in FHMs, though not significantly different from controls. Additionally, no histopathological effects were observed in the liver of FHMs exposed to the groundwater mixtures. Short-term molecular outcomes determined in a parallel study were found to be informative of chronic apical outcomes, including cardiotoxicity, spinal deformities, and liver toxicity. Overall, the results observed in this study demonstrated that short-term transcriptomics analyses could support the hazard assessment of complex contaminated sites.
Graphical Abstract
Molecular outcomes were reflective of mortality and deformities, but uncertainties remained in the prediction of hepatotoxic effects at apical level.