Pinter Damir; Todorović Nemanja; Lalić-Popović Mladena; Bajić Dejana; Milošević Natasa; Milanović Maja; Banjac Nebojša: In silico evaluation of the ecotoxicological potential against Daphnia magna of succinimide derivatives from four homologous series.
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Absztrakt (kivonat)
Ecological monitoring analysis confirm that organisms in the environment are chronically exposed to complex multi-component pharmaceutical mixtures. Thus, the ecotoxicological evaluation of new pharmaceuticals and their negatively impact on ecosystems and aquatic life become integral step in the process of drug design and development. One of the most common model organisms for evaluation of freshwater toxicity of chemicals is Daphnia magna. Both experimental and computational methods are being developed for prediction of the ecotoxicological potential of new structures. In this paper ADMETlab 3.0 online program was employed for evaluating the concentration that kills 50% of Daphnia magna after 48h (LC50DM) for 45 succinimide derivatives. The obtained results indicated that the observed compounds have less toxic effect in comparison to registered ethosuximide and similar toxic effect as phensuximide. The highest LC50DM or the least toxic effect was recorded for most lipophilic compounds of the series F with statistically significant higher LC50DM in comparison to series C, D and E respectively. In addition their toxic effect was positively associated with their polarity (TPSA, p=0.001), aquatic solubility (logS, p<0.001) and flexibility (Fsp3, p<0.001), respectively and negative associated with the Van der Waals volume (V, p<0.001) and lipophilicity (both logP and logD, p<0.001 for both), respectively.
| Mű típusa: | Konferencia vagy workshop anyag |
|---|---|
| Befoglaló folyóirat/kiadvány címe: | Proceedings of the International Symposium on Analytical and Environmental Problems |
| Dátum: | 2025 |
| Kötet: | 31 |
| ISBN: | 978-963-688-078-1 |
| Oldalak: | pp. 366-370 |
| Nyelv: | angol |
| Kiadó: | University of Szeged |
| Kiadás helye: | Szeged |
| Konferencia neve: | 31th International Symposium on Analytical and Environmental Problems |
| Konferencia típusa: | Konferencia |
| Helyszin: | Szeged |
| Dátum: | 2025. október 13-14. |
| Befoglaló mű URL: | https://acta.bibl.u-szeged.hu/88570/ |
| Kulcsszavak: | Környezetkémia |
| Megjegyzések: | Bibliogr.: 370. p. ; ill. ; összefoglalás angol nyelven |
| Szakterület: | 01. Természettudományok 01. Természettudományok > 01.04. Kémiai tudományok |
| Feltöltés dátuma: | 2025. nov. 11. 13:56 |
| Utolsó módosítás: | 2025. nov. 11. 13:56 |
| URI: | http://acta.bibl.u-szeged.hu/id/eprint/88732 |
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