Statistical analysis methods in explaining the relationship between the bioconcentration factor and molecular descriptors - applications to small polycyclic aromatic hydrocarbons
The investigation of the chemical properties and potential environmental behavior of toxic compounds represents a subject of significant interest for researchers, as it allows them to develop strategies for protecting both human health and the integrity of the natural environment. In the present stu...
Elmentve itt :
| Szerzők: | |
|---|---|
| Testületi szerző: | |
| Dokumentumtípus: | Könyv része |
| Megjelent: |
University of Szeged
Szeged
2025
|
| Sorozat: | Proceedings of the International Symposium on Analytical and Environmental Problems
31 |
| Kulcsszavak: | Környezetkémia |
| Tárgyszavak: | |
| Online Access: | http://acta.bibl.u-szeged.hu/88686 |
| Tartalmi kivonat: | The investigation of the chemical properties and potential environmental behavior of toxic compounds represents a subject of significant interest for researchers, as it allows them to develop strategies for protecting both human health and the integrity of the natural environment. In the present study, computational and statistical methods are employed to explore the relationship between the bioconcentration factor and surface area, polarizability, hydration energy, HOMO and LUMO energies, and the HOMO-LUMO gap, in a set of polycyclic aromatic hydrocarbon (PAH) molecules. This approach can be used as an alternative to existing QSAR methods to facilitate the assessment of bioaccumulation factors for a wider range of molecules, thereby extending the applicability of these existing procedures. |
|---|---|
| Terjedelem/Fizikai jellemzők: | 255-259 |
| ISBN: | 978-963-688-078-1 |