Journal of Xenobiotics最新文献

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Prenatal Exposure to Dibutyl Phthalate and Its Negative Health Effects on Offspring: In Vivo and Epidemiological Studies.
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-19 DOI: 10.3390/jox14040109
Ana R Quelhas, Melissa Mariana, Elisa Cairrao
{"title":"Prenatal Exposure to Dibutyl Phthalate and Its Negative Health Effects on Offspring: In Vivo and Epidemiological Studies.","authors":"Ana R Quelhas, Melissa Mariana, Elisa Cairrao","doi":"10.3390/jox14040109","DOIUrl":"10.3390/jox14040109","url":null,"abstract":"<p><p>Dibutyl phthalate (DBP) is a low-molecular-weight phthalate commonly found in personal care products, such as perfumes, aftershaves, and nail care items, as well as in children's toys, pharmaceuticals, and food products. It is used to improve flexibility, make polymer products soft and malleable, and as solvents and stabilizers in personal care products. Pregnancy represents a critical period during which both the mother and the developing embryo can be significantly impacted by exposure to endocrine disruptors. This article aims to elucidate the effects of prenatal exposure to DBP on the health and development of offspring, particularly on the reproductive, neurological, metabolic, renal, and digestive systems. Extensive research has examined the effects of DBP on the male reproductive system, where exposure is linked to decreased testosterone levels, reduced anogenital distance, and male infertility. In terms of the female reproductive system, DBP has been shown to elevate serum estradiol and progesterone levels, potentially compromising egg quality. Furthermore, exposure to this phthalate adversely affects neurodevelopment and is associated with obesity, metabolic disorders, and conditions such as hypospadias. These findings highlight how urgently stronger laws prohibiting the use of phthalates during pregnancy are needed to lower the risks to the fetus's health and the child's development.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"2039-2075"},"PeriodicalIF":6.8,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11677064/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899141","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Evaluation of the Body Burden of Short- and Medium-Chain Chlorinated Paraffins in the Blood Serum of Residents of the Czech Republic.
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-18 DOI: 10.3390/jox14040107
Denisa Parizkova, Aneta Sykorova, Jakub Tomasko, Ondrej Parizek, Jana Pulkrabova
{"title":"Evaluation of the Body Burden of Short- and Medium-Chain Chlorinated Paraffins in the Blood Serum of Residents of the Czech Republic.","authors":"Denisa Parizkova, Aneta Sykorova, Jakub Tomasko, Ondrej Parizek, Jana Pulkrabova","doi":"10.3390/jox14040107","DOIUrl":"10.3390/jox14040107","url":null,"abstract":"<p><p>Short- and medium-chain chlorinated paraffins (SCCPs and MCCPs) are environmental contaminants known for their persistence and bioaccumulation in fatty tissues. SCCPs are considered potential carcinogens and endocrine disruptors, with similar effects expected for MCCPs. This study investigated the body burden of SCCPs and MCCPs in residents of two regions of the Czech Republic with different levels of industrial pollution. Blood serum samples from 62 individuals in Ceske Budejovice (control area) and Ostrava (industrial area) were analysed. The results showed higher concentrations of SCCPs (<120-650 ng/g lipid weight (lw)) and MCCPs (<240-1530 ng/g lw) in Ostrava compared to Ceske Budejovice (SCCPs: <120-210 ng/g lw, MCCPs: <240-340 ng/g lw). The statistical analysis revealed no significant correlations between chemical concentrations and demographic variables such as age, BMI, or gender. The findings are consistent with European and Australian studies but significantly lower than levels reported in China. This is the first comprehensive survey of SCCPs and MCCPs in human blood serum in the Czech Republic and the second study in Europe. The data collected in this study are essential for assessing SCCPs and MCCPs. They will contribute to a better understanding the potential health risks associated with exposure to these chemicals.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"2003-2014"},"PeriodicalIF":6.8,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11676474/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effects of the Interaction of Salinity and Rare Earth Elements on the Health of Mytilus galloprovincialis: The Case of Praseodymium and Europium.
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-18 DOI: 10.3390/jox14040108
Carla Leite, Tania Russo, Gianluca Polese, Amadeu M V M Soares, Carlo Pretti, Eduarda Pereira, Rosa Freitas
{"title":"Effects of the Interaction of Salinity and Rare Earth Elements on the Health of <i>Mytilus galloprovincialis</i>: The Case of Praseodymium and Europium.","authors":"Carla Leite, Tania Russo, Gianluca Polese, Amadeu M V M Soares, Carlo Pretti, Eduarda Pereira, Rosa Freitas","doi":"10.3390/jox14040108","DOIUrl":"10.3390/jox14040108","url":null,"abstract":"<p><p>The growing use of products containing rare earth elements (REEs) may lead to higher environmental emissions of these elements, which can potentially enter aquatic systems. Praseodymium (Pr) and europium (Eu) are widely used REEs with various applications. However, their ecotoxicological impacts remain largely unexplored, with poorly understood risks to wildlife. Moreover, organisms also face environmental stressors like salinity fluctuations, and the nature of the interaction between salinity variations and contaminants is not yet clear. Therefore, this study aimed to evaluate the influence of salinity shifts on the impacts of Pr and Eu on adult mussels and the sperm of the species <i>Mytilus galloprovincialis</i> after 28 days and 30 min of exposure, respectively. To do so, biochemical and histopathological alterations were evaluated in adults, while biochemical and physiological changes were analysed in sperm. Additionally, the Integrated Biological Index (IBR) was calculated to understand the overall impact of each treatment. The results showed that adult mussels were most affected when exposed to the combination of high salinity and each element, which altered the behaviour of defence mechanisms causing redox imbalance and cellular damage. On the other hand, sperm demonstrated sensitivity to specific REE-salinity combinations, particularly Pr at lower salinity and Eu at higher salinity. These specific treatments elicited changes in sperm motility and velocity: Pr 20 led to a higher production of O<sub>2</sub><sup>-</sup> and a decrease in velocity, while Eu 40 resulted in reduced motility and an increase in irregular movement. At both lower and higher salinity levels, exposure to Eu caused similar sensitivities in adults and sperm, reflected by comparable IBR scores. In contrast, Pr exposure induced greater alterations in sperm than in adult mussels at lower salinity, whereas the reverse was observed at higher salinity. These findings suggest that reproductive success and population dynamics could be modulated by interactions between salinity levels and REE pollution, highlighting the need for further investigation into how REEs and environmental factors interact. This study offers valuable insights to inform policymakers about the potential risks of REE contamination, emphasising the importance of implementing environmental regulations and developing strategies to mitigate the impact of these pollutants.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"2015-2038"},"PeriodicalIF":6.8,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11676891/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899132","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
ZnO-Polyaniline Nanocomposite Functionalised with Laccase Enzymes for Electrochemical Detection of Cetyltrimethylammonuium Bromide (CTAB).
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-16 DOI: 10.3390/jox14040106
Hilda Dinah Kyomuhimbo, Usisipho Feleni, Nils Hendrik Haneklaus, Hendrik Gideon Brink
{"title":"ZnO-Polyaniline Nanocomposite Functionalised with Laccase Enzymes for Electrochemical Detection of Cetyltrimethylammonuium Bromide (CTAB).","authors":"Hilda Dinah Kyomuhimbo, Usisipho Feleni, Nils Hendrik Haneklaus, Hendrik Gideon Brink","doi":"10.3390/jox14040106","DOIUrl":"10.3390/jox14040106","url":null,"abstract":"<p><p>The direct discharge of cationic surfactants into environmental matrices has exponentially increased due to their wide application in many products. These compounds and their degraded products disrupt microbial dynamics, hinder plant survival, and affect human health. Therefore, there is an urgent need to develop electroanalytical assessment techniques for their identification, determination, and monitoring. In our study, ZnO-PANI nanocomposites were electrodeposited on a glassy carbon electrode (GCE), followed by the immobilization of laccase enzymes and the electrodeposition of polypyrrole (PPy), to form a biosensor that was used for the detection of CTAB. A UV-Vis analysis showed bands corresponding to the π-π* transition of benzenoid and quinoid rings, π-polaron band transition and n-π*polaronic transitions associated with the extended coil chain conformation of PANI, and the presence and interaction of ZnO with PANI and type 3 copper in the laccase enzymes. The FTIR analysis exhibited peaks corresponding to N-H and C-N stretches and bends for amine, C=C stretches for conjugated alkenes, and a C-H bend for aromatic compounds. A high-resolution scanning electron microscopy (HRSEM) analysis proved that PANI and ZnO-PANI were deposited as fibres with hairy topography resulting from covalent bonding with the laccase enzymes. The modified electrode (PPy-6/GCE) was used as a platform for the detection of CTAB with three linear ranges of 0.5-100 µM, 200-500 µM, and 700-1900 µM. The sensor displayed a high sensitivity of 0.935 μA μM<sup>-1</sup> cm<sup>-2</sup>, a detection limit of 0.0116 µM, and acceptable recoveries of 95.02% and 87.84% for tap water and wastewater, respectively.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"1988-2002"},"PeriodicalIF":6.8,"publicationDate":"2024-12-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11679678/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
In Silico Analysis of Triamterene as a Potential Dual Inhibitor of VEGFR-2 and c-Met Receptors.
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-14 DOI: 10.3390/jox14040105
Stuart Lutimba, Baraya Saleem, Eiman Aleem, Mohammed A Mansour
{"title":"In Silico Analysis of Triamterene as a Potential Dual Inhibitor of VEGFR-2 and c-Met Receptors.","authors":"Stuart Lutimba, Baraya Saleem, Eiman Aleem, Mohammed A Mansour","doi":"10.3390/jox14040105","DOIUrl":"10.3390/jox14040105","url":null,"abstract":"<p><p>The vascular endothelial growth factor receptor 2 (VEGFR2) and the hepatocyte growth factor receptor (C-Met) are critical receptors for signaling pathways controlling crucial cellular processes such as cell growth, angiogenesis and tissue regeneration. However, dysregulation of these proteins has been reported in different diseases, particularly cancer, where these proteins promote tumour growth, invasiveness, metastasis and resistance to conventional therapies. The identification of dual inhibitors targeting both VEGFR-2 and c-Met has emerged as a strategic therapeutic approach to overcome the limitations and resistance mechanisms associated with single-target therapies in clinical settings. Through molecular dynamics simulations and comparative docking analysis, we tested the inhibitory potential of 2,016 Food and Drug Administration (FDA)-approved drugs targeting VEGFR-2 and/or c-Met receptors. The results revealed that entacapone and telmisartan are potent and selective inhibitors for c-Met and VEGFR-2, respectively. Interestingly, triamterene was identified as a promising dual inhibitor, demonstrating specific and significant binding affinity to both proteins. Molecular dynamics simulations revealed key interactions between the identified compounds and critical residues in the catalytic domains of both VEGFR-2 (e.g., Lys868, Asp1028, Asp1046) and c-Met (e.g., Asp1204, His1202, Asp1222), providing insights into their mechanism of action. These findings underscore the therapeutic potential of triamterene in targeting multiple signaling pathways involved in cancer progression, metastasis and poor prognosis in patients. Our study provides a foundational framework for the development of novel anticancer compounds able to target multiple pathways in cancer. Further preclinical and clinical investigations are needed to validate the efficacy of these compounds in clinical settings and to test their ability to overcome resistance and improve patient outcome.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"1962-1987"},"PeriodicalIF":6.8,"publicationDate":"2024-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11676455/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899056","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Assessment of Chicken Fecal Contamination Using Microbial Source Tracking (MST) and Environmental DNA (eDNA) Profiling in Silway River, Philippines.
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-12 DOI: 10.3390/jox14040104
Lonny Mar Opog, Joan Cecilia Casila, Rubenito Lampayan, Marisa Sobremisana, Abriel Bulasag, Katsuhide Yokoyama, Soufiane Haddout
{"title":"Assessment of Chicken Fecal Contamination Using Microbial Source Tracking (MST) and Environmental DNA (eDNA) Profiling in Silway River, Philippines.","authors":"Lonny Mar Opog, Joan Cecilia Casila, Rubenito Lampayan, Marisa Sobremisana, Abriel Bulasag, Katsuhide Yokoyama, Soufiane Haddout","doi":"10.3390/jox14040104","DOIUrl":"10.3390/jox14040104","url":null,"abstract":"<p><p>The Silway River has historically failed to meet safe fecal coliform levels due to improper waste disposal. The river mouth is located in General Santos City, the tuna capital of the Philippines and a leading producer of hogs, cattle, and poultry. The buildup of contaminants due to direct discharge of waste from chicken farms and existing water quality conditions has led to higher fecal matter in the Silway River. While there were technical reports in the early 2000s about poultry farming, this is the first study where fecal coliform from poultry farming was detected in the Silway River using highly sensitive protocols like qPCR. This study characterized the effect of flow velocity and physicochemical water quality parameters on chicken fecal contamination. Gene markers such as Ckmito and ND5-CD were used to detect and quantify poultry manure contamination through microbial source tracking (MST) and environmental DNA (eDNA) profiling. The results of this study showed the presence of chicken fecal bacteria in all stations along the Silway River. The results revealed that normal levels of water quality parameters such as temperature, pH, and high TSS concentrations create favorable conditions for chicken fecal coliforms to thrive. Multiple regression analysis showed that flow velocity and DO significantly affect chicken fecal contamination. A lower cycle threshold (Ct) value indicated higher concentration of the marker ND5-CD, which means higher fecal contamination. It was found that there was an inverse relationship between the Ct value and both velocity (R<sup>2</sup> = 0.55, <i>p</i> = 0.01) and DO (R<sup>2</sup> = 0.98, <i>p</i> = 0.2), suggesting that low flow velocity and low DO can lead to higher fecal contamination. Findings of fecal contamination could negatively impact water resources, the health of nearby residents, and surrounding farms and industries, as well as the health and growth of fish.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"1941-1961"},"PeriodicalIF":6.8,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11677635/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899128","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Single but Not Combined In Vitro Exposure to Bisphenol A and Nanoplastics Affects the Cholinergic Function of the Ascidian Ciona robusta.
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-05 DOI: 10.3390/jox14040103
Safa Melki, Emma Ferrari, Raja Ben Ahmed, Antonietta Spagnuolo, Ilaria Corsi
{"title":"Single but Not Combined In Vitro Exposure to Bisphenol A and Nanoplastics Affects the Cholinergic Function of the Ascidian <i>Ciona robusta</i>.","authors":"Safa Melki, Emma Ferrari, Raja Ben Ahmed, Antonietta Spagnuolo, Ilaria Corsi","doi":"10.3390/jox14040103","DOIUrl":"10.3390/jox14040103","url":null,"abstract":"<p><p>Nanoplastics are known to represent a threat to marine ecosystems. Their combination with other contaminants of emerging concerns (CECs) may amplify ecotoxic effects, with unknown impacts on marine biodiversity. This study investigates the effects, single and combined, of bisphenol A (BPA)-one of the most hazardous CECs-and polystyrene nanoparticles (PS NPs)-as a proxy for nanoplastics, being among the most commonly found asmarine debris-on cholinesterase (ChE) activities of the ascidian <i>Ciona robusta</i>. ChE activity was first measured in the siphons, tunic, and viscera of wild-caught adult specimens and exposed in vitro to BPA (0.01, 0.21, 0.69 mM) and PS NPs (0.0096-0.096 mM; 8.096 × 10<sup>9</sup>-10<sup>10</sup> particles, respectively) alone and combined for 15 min of incubation. PS NPs' behavior in milliQ water and in the ChE assay reaction buffer was characterized alone, combined with BPA, and analyzed through ζ-potential measurements via Dynamic Light Scattering. The results revealed that ChE activity was predominant in the viscera and siphons of <i>C. robusta</i>; PS NPs did not affect the ChE activity alone or combined, while BPA caused a concentration-dependent inhibition of ChE activity in the viscera. No changes in ζ-potential were observed for PS NPs alone or combined with BPA in the ChE buffer, suggesting no interaction. Further investigations are needed to understand the potential neurotoxic consequences for <i>C. robusta</i> and ecological risk scenarios due to exposure to BPA and nanoplastics in marine coastal waters.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"1930-1940"},"PeriodicalIF":6.8,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11679349/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899158","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Potential Toxicity of Nine Rare Earth Elements (REEs) on Marine Copepod Tigriopus fulvus.
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-04 DOI: 10.3390/jox14040102
Francesca Biandolino, Ermelinda Prato, Asia Grattagliano, Giovanni Libralato, Marco Trifuoggi, Isabella Parlapiano
{"title":"Potential Toxicity of Nine Rare Earth Elements (REEs) on Marine Copepod <i>Tigriopus fulvus</i>.","authors":"Francesca Biandolino, Ermelinda Prato, Asia Grattagliano, Giovanni Libralato, Marco Trifuoggi, Isabella Parlapiano","doi":"10.3390/jox14040102","DOIUrl":"10.3390/jox14040102","url":null,"abstract":"<p><p>The present study focused, for the first time, on the adverse effects of nine REEs on the marine copepod <i>Tigriopus fulvus.</i> For this purpose, copepod mortality, immobilization, and naupliar development were assessed. Overall, the results demonstrated that all REEs tested exerted significant adverse effects on <i>T. fulvus</i>, with LC50 values ranging from 0.56 to 1.99 mg/L. Concentration-dependent increases in mortality and immobilization for all tested REEs were observed. Following exposure of nauplii to REEs, a significant slowing of nauplii development was shown with all REEs tested. The results obtained clearly highlight the potential toxicity of REEs, and, in particular, of Lanthanum, which could have consequences on the survival and development of <i>T. fulvus</i>, affecting the copepod population.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"1919-1929"},"PeriodicalIF":6.8,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11679901/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Overview of Computational Toxicology Methods Applied in Drug and Green Chemical Discovery.
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-04 DOI: 10.3390/jox14040101
Jose I Bueso-Bordils, Gerardo M Antón-Fos, Rafael Martín-Algarra, Pedro A Alemán-López
{"title":"Overview of Computational Toxicology Methods Applied in Drug and Green Chemical Discovery.","authors":"Jose I Bueso-Bordils, Gerardo M Antón-Fos, Rafael Martín-Algarra, Pedro A Alemán-López","doi":"10.3390/jox14040101","DOIUrl":"10.3390/jox14040101","url":null,"abstract":"<p><p>In the field of computational chemistry, computer models are quickly and cheaply constructed to predict toxicology hazards and results, with no need for test material or animals as these computational predictions are often based on physicochemical properties of chemical structures. Multiple methodologies are employed to support in silico assessments based on machine learning (ML) and deep learning (DL). This review introduces the development of computational toxicology, focusing on ML and DL and emphasizing their importance in the field of toxicology. A fine balance between target potency, selectivity, absorption, distribution, metabolism, excretion, toxicity (ADMET) and clinical safety properties should be achieved to discover a potential new drug. It is advantageous to perform virtual predictions as early as possible in drug development processes, even before a molecule is synthesized. Currently, there are numerous commercially available and free web-based programs for toxicity prediction, which can be used to construct various predictive models. The key features of the QSAR method are also outlined, and the selection of appropriate physicochemical descriptors is a prerequisite for robust predictions. In addition, examples of open-source tools applied to toxicity prediction are included, as well as examples of the application of different computational methods for the prediction of toxicity in drug design and environmental toxicology.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"1901-1918"},"PeriodicalIF":6.8,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11677645/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899072","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Analysis of Thiodiphenol in Rat Urine as a Biomarker of Exposure to Temephos.
IF 6.8
Journal of Xenobiotics Pub Date : 2024-12-04 DOI: 10.3390/jox14040100
Miao-Ling Shih, Ma de Lourdes López-González, Marisela Uribe-Ramírez, Aurora Elizabeth Rojas-García, Francisco Alberto Verdín-Betancourt, Adolfo Sierra-Santoyo
{"title":"Analysis of Thiodiphenol in Rat Urine as a Biomarker of Exposure to Temephos.","authors":"Miao-Ling Shih, Ma de Lourdes López-González, Marisela Uribe-Ramírez, Aurora Elizabeth Rojas-García, Francisco Alberto Verdín-Betancourt, Adolfo Sierra-Santoyo","doi":"10.3390/jox14040100","DOIUrl":"10.3390/jox14040100","url":null,"abstract":"<p><p>Temephos is an organophosphorus pesticide widely used as a larvicide in public health campaigns to control vector-borne diseases. Data on the urinary elimination of temephos metabolites are limited, and there is no validated biomarker of exposure for its evaluation. This study aimed to determine the urinary excretion kinetics of temephos and its metabolites in adult male rats. Hence, adult male Wistar rats were administered orally with a single dose of temephos (300 mg/kg). Urine samples were collected at different time intervals after dosing and enzymatically hydrolyzed using β-glucuronidase/sulfatase from <i>H. pomatia</i>. The metabolites were extracted and analyzed by HPLC-DAD. The metabolites detected were 4,4'-thiodiphenol (TDP), 4,4'-sulfinyldiphenol (SIDP), 4,4'-sulfonyldiphenol (SODP), or bisphenol S (BPS), a non-identified metabolite, and only traces of the parent compound. The mean urine concentrations of metabolites were used for kinetic analysis. Urinary levels of TDP were fitted to a two-compartmental model, and its half-lives (<i>t</i><sub>1/2 Elim-U</sub>) were 27.8 and 272.1 h for the first and second phases, respectively. The <i>t</i><sub>1/2 Elim-U</sub> of BPS was 17.7 h. TDP, the main metabolite of temephos, was eliminated by urine and is specific and stable. Therefore, it may be used as a biomarker of temephos exposure.</p>","PeriodicalId":42356,"journal":{"name":"Journal of Xenobiotics","volume":"14 4","pages":"1889-1900"},"PeriodicalIF":6.8,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11677692/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142899123","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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