Norm index-based QSAR models for acute toxicity of organic compounds toward zebrafish embryo.
Ecotoxicol Environ Saf
; 203: 110946, 2020 Oct 15.
Article
em En
| MEDLINE
| ID: mdl-32888619
ABSTRACT
Zebrafish embryos are highly sensitive to toxicant exposure and have been used to evaluate the potential eco-toxicity caused by organic pollutants in the aquatic environment. This study was to develop four quantitative structure-activity relationship (QSAR) models based on norm descriptors for acute toxicity of different exposure times toward zebrafish embryo of organic compounds with various structures. Norm descriptors were obtained by calculating the norm index of the atomic distribution matrix, which was composed of atomic spatial distribution and atomic properties. These norm index-based QSAR models presented satisfactory results with R2 of 0.8549, 0.9162, 0.8335 and 0.8119 for 48, 96, 120 and 132 h, respectively. Validation results including cross validation, external validation, Y-randomized test and applicability domain analysis indicated that the proposed models were stable, robust and reliable. Accordingly, these norm descriptors might be effective in predicting the acute toxicity of various organics to zebrafish embryos, which might be useful for evaluating the potential hazards of organic pollutants to aquatic environment.
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Compostos Orgânicos
/
Peixe-Zebra
/
Relação Quantitativa Estrutura-Atividade
/
Embrião não Mamífero
Tipo de estudo:
Prognostic_studies
Limite:
Animals
Idioma:
En
Revista:
Ecotoxicol Environ Saf
Ano de publicação:
2020
Tipo de documento:
Article