Traditional versus WHIM molecular descriptors in QSAR approaches applied to fish toxicity studies.
Chemosphere
; 44(3): 401-6, 2001 Jul.
Article
em En
| MEDLINE
| ID: mdl-11459145
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 (Q2(LOO)) of the biological activity from only K(ow) as molecular descriptor. Multiple regression analysis obtained from WHIM descriptors showed Q2(LOO) higher than 80%, indicating that molecular descriptors have a prediction power greater than K(ow).
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Testes de Toxicidade
/
Peixes
/
Hidrocarbonetos Aromáticos
Tipo de estudo:
Etiology_studies
/
Prognostic_studies
/
Risk_factors_studies
Limite:
Animals
Idioma:
En
Revista:
Chemosphere
Ano de publicação:
2001
Tipo de documento:
Article
País de afiliação:
Argentina
País de publicação:
Reino Unido