论文信息 - A strategy for ranking environmentally occurring chemicals. Part III: Multivariate quantitative structure‐activity relationships for halogenated aliphatics

A strategy for ranking environmentally occurring chemicals. Part III: Multivariate quantitative structure‐activity relationships for halogenated aliphatics

A strategy for systematic analysis and priority ranking of chemical compounds was applied to a class of 58 saturated halogenated aliphatics. By means of a fractional factorial design, a training set consisting of 10 compounds was selected. The training set compounds were subjected to biological testing and their acute oral toxicity to rat and highest nonlethal dose to mouse were determined. Based on the selected training set, two multivariate quantitative structure-activity relationships (QSARs) were developed. It was concluded that both end points needed a multivariate structural description to be modelled. The derived QSARs were used to predict the potential hazards of the remaining compounds in the class.

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