Approaches for externally validated QSAR modelling of Nitrated Polycyclic Aromatic Hydrocarbon mutagenicity.
SAR QSAR Environ Res
; 18(1-2): 169-78, 2007.
Article
em En
| MEDLINE
| ID: mdl-17365967
ABSTRACT
Nitrated Polycyclic Aromatic Hydrocarbons (nitro-PAHs), ubiquitous environmental pollutants, are recognized mutagens and carcinogens. A set of mutagenicity data (TA100) for 48 nitro-PAHs was modeled by the Quantitative Structure-Activity Relationships (QSAR) regression method, and OECD principles for QSAR model validation were applied. The proposed Multiple Linear Regression (MLR) models are based on two topological molecular descriptors. The models were validated for predictivity by both internal and external validation. For the external validation, three different splitting approaches, D-optimal Experimental Design, Self Organizing Maps (SOM) and Random Selection by activity sampling, were applied to the original data set in order to compare these methodologies and to select the best descriptors able to model each prediction set chemicals independently of the splitting method applied. The applicability domain was verified by the leverage approach.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Hidrocarbonetos Policíclicos Aromáticos
/
Relação Quantitativa Estrutura-Atividade
/
Modelos Químicos
/
Mutagênicos
/
Nitrocompostos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
SAR QSAR Environ Res
Assunto da revista:
SAUDE AMBIENTAL
Ano de publicação:
2007
Tipo de documento:
Article
País de afiliação:
Itália