A Strategy for Ranking Environmentally Occurring Chemicals. Part IV: Development of Chemical Model Systems for Characterization of Halogenated Aliphatic Hydrocarbons
作者:
Fredrik Lindgren,
Lennart Eriksson,
Sven Hellberg,
Jörgen Jonsson,
Michael Sjöström,
Svante Wold,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1991)
卷期:
Volume 10,
issue 1
页码: 36-42
ISSN:0931-8771
年代: 1991
DOI:10.1002/qsar.19910100107
出版商: WILEY‐VCH Verlag
关键词: Chemical model systems;halogenated aliphatics;multivariate characterization;multivariate QSAR;PLS
数据来源: WILEY
摘要:
AbstractEight chemical model systems were developed for a multivariate physicochemical characterization of halogenated aliphatics. The chemical model systems were developed to obtain descriptors which contained information related to lipophilicity and chemical reactivity of the studied compounds. A selected set of 15 halogenated aliphatic compounds were characterized by the chemical model systems. The information content in eight new descriptors combined with eight old physico‐chemical descriptors were validated in a QSAR. The used biological responses were acute oral toxicity to rat, highest non‐lethal dose to mouse and in vitro genotoxicity from a DNA precipitation assay. This model was compared with a QSAR based on eight old‐physico‐chemical descriptors. It was found that the addition of the new descriptors improved t
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