Quantitative structure-activity relationships (QSAR) were performed on nine congenetic aromatic hydrocarbons. Acute response was evaluated in freshwater fish species. QSAR were built by Hansch's approaches and weighted holistic invariant molecular (WHIM) indices. The prediction power of QSAR from both approaches was evaluated. Single regression analysis derivated by Hansch's approach seem suitable for non-polar compounds. However, for all species, it has not a high predictive power (Q(LOO)(2)) of the biological activity from only K-ow as molecular descriptor. Multiple regression analysis obtained from WHIM descriptors showed Q(LOO)(2) higher than 80%, indicating that molecular descriptors have a prediction power greater than K-ow. (C) 2001 Elsevier Science Ltd. All rights reserved.

Di Marzio, W., Galassi, S., Todeschini, R., Consolaro, F. (2001). Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies. CHEMOSPHERE, 44(3), 401-406 [10.1016/S0045-6535(00)00353-2].

Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies

TODESCHINI, ROBERTO;
2001

Abstract

Quantitative structure-activity relationships (QSAR) were performed on nine congenetic aromatic hydrocarbons. Acute response was evaluated in freshwater fish species. QSAR were built by Hansch's approaches and weighted holistic invariant molecular (WHIM) indices. The prediction power of QSAR from both approaches was evaluated. Single regression analysis derivated by Hansch's approach seem suitable for non-polar compounds. However, for all species, it has not a high predictive power (Q(LOO)(2)) of the biological activity from only K-ow as molecular descriptor. Multiple regression analysis obtained from WHIM descriptors showed Q(LOO)(2) higher than 80%, indicating that molecular descriptors have a prediction power greater than K-ow. (C) 2001 Elsevier Science Ltd. All rights reserved.
Articolo in rivista - Articolo scientifico
QSAR; fish; hydrocarbons; WHIM
English
2001
44
3
401
406
none
Di Marzio, W., Galassi, S., Todeschini, R., Consolaro, F. (2001). Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies. CHEMOSPHERE, 44(3), 401-406 [10.1016/S0045-6535(00)00353-2].
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/1950
Citazioni
  • Scopus 29
  • ???jsp.display-item.citation.isi??? 26
Social impact