Recent Advances in Biochemical QSAR

Hansch, Corwin

doi:10.1007/978-1-4615-8831-3_9

Cited by 33 publications

(10 citation statements)

References 313 publications

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“…1 " 3 In the past we calculated in our laboratory QSARs for the acute toxicity of non-reactive, non-ionized organic chemicals to several aquatic species. 2 ' 4 P oct as the only parameter gave excellent QSARs.…”

Section: Introductionmentioning

confidence: 99%

Quantitative correlation studies between the acute lethal toxicity of 15 organic halides to the guppy (Poecillah Reticulata) and chemical reactivity towards 4‐nitrobenzylpyridine

Hermens

Busser

Leeuwanch

et al. 1985

Toxicological & Environmental Chemistry

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The acute mortality (14-day LC50) to the guppy (Poecilia reticulata) of reactive organic halides was determined. These compounds were significantly more toxic than the non-reactive organic chemicals with unspecific toxicity. The 14-day LC50 of 15 compounds was correlated with hydrophobicity (P oct ) and a chemical reactivity parameter (reaction rate constants with 4-nitrobenzylpyridine). The quality of the QSAR with chemical reactivity as parameter was much better than of a QSAR with P oct

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Section: Introductionmentioning

confidence: 99%

Quantitative correlation studies between the acute lethal toxicity of 15 organic halides to the guppy (Poecillah Reticulata) and chemical reactivity towards 4‐nitrobenzylpyridine

Hermens

Busser

Leeuwanch

et al. 1985

Toxicological & Environmental Chemistry

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“…For the past few years quantitative structure-activity relationships (QSAR), already common in pharmacology, have also been used in aquatic toxicity studies (Veith and Konasewich, 1975;Kiinemann, 1980;Hansch, 1978). The classical empirical equation of Hansch and Fujita (1964) to describe relationships between biological activity and chemical structure is given in where log i = k,(log P)* + k2(log P) + k,o + k& + k5…”

Section: Introductionmentioning

confidence: 99%

Quantitative structure-activity relationships and mixture toxicity studies of chloro- and alkylanilines at an acute lethal toxicity level to the guppy (Poecilia reticulata)

Hermens

Leeuwangh

Musch

1984

Ecotoxicology and Environmental Safety

117

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Quantitative structure-activity relationships (QSARs) were calculated for the acute lethal toxicities (1Cday LC,,) to the guppy (Poecilia reticulata) of anilines, with several hydrophobicity characteristics and the Hammett (T constant as parameters. Calculated and experimental Pm values and II constants were used as hydrophobicity characteristics. Introduction of Hammett constants improved the quality of the QSARs. Together with the QSAR studies the toxicities of mixtures of the anilines were determined. The toxicities of three mixtures did not deviate from concentration addition.

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“…6] is not correct for extrapolation to high lipophilicities, for which %abs becomes greater than 100%. log (%abs) = a log P + b (6) Seydel and Schaper (41) proposed for first-order absorption kinetics to transform %abs to ka by the expression (7):…”

Section: An Important Aspect In Qspr Studiesmentioning

confidence: 99%