Carcinogenicity prediction using the index of ideality of correlation.
SAR QSAR Environ Res
; 33(6): 419-428, 2022 Jun.
Article
em En
| MEDLINE
| ID: mdl-35642587
ABSTRACT
Carcinogenicity testing is necessary to protect human health and comply with regulations, but testing it with the traditionally used two-year rodent studies is time-consuming and expensive. In certain cases, such as for impurities, alternative methods may be convenient. Thus there is an urgent need for alternative approaches for reliable and robust assessments of carcinogenicity. The Monte Carlo technique with CORAL software is a tool to tackle this task for unknown compounds using available experimental data for a representative set of compounds. The models can be constructed with the simplified molecular input line entry system without additional physicochemical descriptors. We describe here a model based on a data set of 1167 substances. Matthew's correlation coefficient values for calibration and validation sets are 0.747 and 0.577, respectively. Double bonds between carbon atoms and double bonds of oxygen atoms are the molecular features that indicate the carcinogenic potential of a compound.
Palavras-chave
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Software
/
Relação Quantitativa Estrutura-Atividade
Tipo de estudo:
Health_economic_evaluation
/
Prognostic_studies
/
Risk_factors_studies
Idioma:
En
Revista:
SAR QSAR Environ Res
Assunto da revista:
SAUDE AMBIENTAL
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Itália