2006
DOI: 10.1007/s11434-006-2168-z
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Quantitative structure-activity relationship and prediction of mixture toxicity of alkanols

Abstract: Alkanols, which are narcotic compounds, were studied. The acute toxicities (15min-EC 50 ) of 15 alkanols, which have a large span of hydrophobicity, to Photobacterium phosphoreum were measured. Quantitative structure-activity relationship (QSAR) analysis of single toxicity of alkanols was conducted by using octanol-water partition coefficient (logK ow ). The polynomial expression was used instead of linear equation to develop QSAR model, and a QSAR model with a good predictive potential was achieved. Furthermo… Show more

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Cited by 20 publications
(7 citation statements)
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“…Quantitative structure-activity relationship (QSAR) models have been widely employed to predict toxicities of single chemicals over the past decades, it has also been employed in the fields of mixture toxicity recently (Lin et al 2003a;Castillo-Garit et al 2008). For example, many QSAR models were developed to predict the joint effects of mixtures containing narcotic chemicals such as halogenated benzenes (Cronin and Schultz 1997), alkanols (Wang et al 2006), and phenols (Wang et al 2008). However, the study on reactive chemicals is much fewer than narcotic chemicals because mixture toxicity of reactive chemicals is more complex (Escher and Hermens 2002).…”
Section: Introductionmentioning
confidence: 99%
“…Quantitative structure-activity relationship (QSAR) models have been widely employed to predict toxicities of single chemicals over the past decades, it has also been employed in the fields of mixture toxicity recently (Lin et al 2003a;Castillo-Garit et al 2008). For example, many QSAR models were developed to predict the joint effects of mixtures containing narcotic chemicals such as halogenated benzenes (Cronin and Schultz 1997), alkanols (Wang et al 2006), and phenols (Wang et al 2008). However, the study on reactive chemicals is much fewer than narcotic chemicals because mixture toxicity of reactive chemicals is more complex (Escher and Hermens 2002).…”
Section: Introductionmentioning
confidence: 99%
“…In the field of mixture toxicity, the parameters of mixtures are typically derived on the basis of concentrations for individual metals and the corresponding parameters of the individual metals [15]. In the case of log( Kow ) mix , for example, the parameter was derived for the octanol-water partition coefficient of mixtures [29], which can be calculated on the basis of log( Kow ) and the concentrations for individual metals. Consequently, following this well-proven approach [30], the ion-characteristic parameters for metal mixtures ( P m ) were calculated with Eq 4.…”
Section: Methodsmentioning
confidence: 99%
“…Considered by Roberts [62] and by Altenburger et al [1], the employment of the integral additive approach towards formulation of mixture partition coefficients has since been demonstrated in various environmental studies [32,70,48,69]. One of the few studies to compare both Verhaar and integral additive methodologies directly was completed by Wang et al [75], in which the mixture toxicity of perfluorinated carboxylic acid was assessed.…”
Section: Physicochemicalmentioning
confidence: 99%