Premium
External validation of a QSAR for the acute toxicity of halogenated aliphatic hydrocarbons
Author(s) -
Eriksson Lennart,
Jonsson Jörgen,
Berglind Rune
Publication year - 1993
Publication title -
environmental toxicology and chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.1
H-Index - 171
eISSN - 1552-8618
pISSN - 0730-7268
DOI - 10.1002/etc.5620120706
Subject(s) - quantitative structure–activity relationship , acute toxicity , toxicity , chemistry , biochemical engineering , organic chemistry , stereochemistry , engineering
The validation of the predictive capability of a quantitative structure‐activity relationship (QSAR) is a significant step toward the construction of a reliable model. This point is discussed and illustrated with data for a class of halogenated aliphatic hydrocarbons. For this class of compounds, a QSAR concerning their acute toxicity toward rat was recently published. This QSAR is verified in this study by selecting and testing an external validation set comprising six compounds. The QSAR is also used for predicting the acute toxicity of 38 nontested members of this class.