• The Korean Journal of Pesticide Science
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• v.6 no.1
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• pp.25-30
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• 2002

Quantitative structure-toxicity relationships (QSTRs) between various physicochemical parameters of substituents in new herbicidal N-phenyl-3,4-dimethylphthalimide derivatives and their discriminate score (DS) for chronic and acute toxicities against mouse and rat evaluated using TOPKAT calculation were discussed quantitatively. From the basis on the findings, it was shown that carcinogenicities of female was higher than that of male and mouse had higher tendency than rat. The STR analyses results of Hansch-Fujita type equations suggested that mouse (female & male) and rat male except rat female are dependent on LUMO energy commonly in carcinogenicity. The selective carcinogenicity factor of two species between male mouse and female mouse is dependent on optimal value (ca. $(L)_{opt.}=5.0{\AA}$) for length of $R_2$-substituent mainly. According to Free-Wilson approach, in the case of rat male, alkyl and aryl substituents were superior and in the other case, contribution of fluoro group substituents were superior to chronic toxicity.