학술논문
QSAR Classification Models of Acute Toxicity of Organic Compounds with Respect to Daphnia magna.
Document Type
Article
Source
Subject
*DAPHNIA magna
*QSAR models
*ACUTE toxicity testing
*ORGANIC compounds
*LIQUID chromatography
*SUPPORT vector machines
*
*
*
*
*
Language
ISSN
0091-150X
Abstract
The LC values of 443 organic compounds with respect to Daphnia magna were determined experimentally. Classification models for compounds with nonspecific and specific acute toxicity were created using methods of linear discriminant analysis, k-nearest neighbor, support vector machines, and artificial neural networks in a space of 77 molecular descriptors. An overall degree of correct recognition exceeding 0.9 in training and test sets was achieved based on a designed consensus model. The set of organic compounds proposed in the present work with the classified types of toxicity and experimental LC values can be used as a data source for further toxicological investigations. [ABSTRACT FROM AUTHOR]