QSARs based on fuzzy adaptive least-squares analysis for the aquatic toxicity of organic chemicals

Autor:	Yasuo Matsushita, Ikuo Moriguchi, Qian Liu, Shuichi Hirono
Rok vydání:	1992
Předmět:	Quantitative structure–activity relationship Toxicity data Discriminant function analysis Organic chemicals Chemistry Health Toxicology and Mutagenesis Environmental chemistry Environmental Chemistry Fuzzy adaptive Biological system Aquatic toxicology
Zdroj:	Environmental Toxicology and Chemistry. 11:953-959
ISSN:	1552-8618 0730-7268
Popis:	A quantitative structure-activity relationship (QSAR) model for the prediction of aquatic toxicity of organic chemicals was formulated. Toxicity data of 394 compounds with a wide variety of structures were collected from a data base and other literature. The molecular structures were quantitatively described, using substructural and hydrophobic parameters for the QSAR analysis. Fuzzy adaptive least-squares (FALS), a pattern recognition method recently developed at our laboratory, was used in the QSAR study. A discriminant function with 37 variables was obtained, representing satisfactorily the correlation of structure with aquatic toxicity ratings of compounds. The results were highly significant both in recognition and in leave-one-out prediction.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::51a2d4062ae38de4078f523b6d4fcada https://doi.org/10.1002/etc.5620110708 Zobrazit plný text záznamu Plný text