Ecotoxicity of dihydropyridines, calcium channels blockers in silico survey /
There is growing evidence that the presence of pharmaceuticals in the environment results in exposure of biota, posing a potential threat to ecosystem health. Assessing the bioaccumulation of active pharmaceutical ingredients is critical, as it provides insight into the extent to which emerging cont...
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| Dokumentumtípus: | Könyv része |
| Megjelent: |
University of Szeged
Szeged
2025
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| Sorozat: | Proceedings of the International Symposium on Analytical and Environmental Problems
31 |
| Kulcsszavak: | Környezetkémia |
| Tárgyszavak: | |
| Online Access: | http://acta.bibl.u-szeged.hu/88733 |
| Tartalmi kivonat: | There is growing evidence that the presence of pharmaceuticals in the environment results in exposure of biota, posing a potential threat to ecosystem health. Assessing the bioaccumulation of active pharmaceutical ingredients is critical, as it provides insight into the extent to which emerging contaminants may persist and concentrate within organisms. In this study, the ecotoxicological endpoints of selected twenty dihydropyridines were determined using the online ADMETlab 3.0 online programme. In addition, their polarity, solubility, and lipophilicity were determined based on their structure, followed by examination of the possible association of their physico-chemical properties and ecotoxicological endpoints. The obtained results suggested that their bioaccumulation factor is strongly positively associated with the lipophilicity of the observed dihydropyridines and negatively with their solubility and polarity, respectively. Moreover, the 48h 50% inhibition growth concentration of Tetrahymena pyriformis, the 48h-LC50 of Daphnia magna and 96h-LC50 of Fathead minnow for the analysed compounds were governed positively by the lipophilicity and negatively by their aquatic solubility, respectively, whilst the influence of the polarity of the molecules was not statistically significant. Further studies require experimental confirmation of the ecotoxicological potential of dihydropyridines as one of the most prescribed pharmaceuticals in the treatment of cardiovascular diseases. |
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| Terjedelem/Fizikai jellemzők: | 371-376 |
| ISBN: | 978-963-688-078-1 |