QSAR for Prediction of Joint Toxicity of Substituted Phenols to Tadpoles (Rana japonica)

Joint Toxicity Evaluation and QSAR Modeling of Aromatic Amines and Phenols to Bacteria

“…Based on an independence assumption (Chiou et al 1984), which implies that partitioning of a mixture is simply the summed partitioning of individual chemicals and ignores the interactions between components, Huang et al (2003) proposed an equation to predict n-octanol/water partition coefficient (log P mix ) for mixtures as follows:…”

“…Multiple QSARs for the toxicity of single chemicals have been developed in the past two decades. Recently, QSAR has also been utilized in the study of joint toxicity of mixtures, and some mixture physiochemical parameters derived from experiment or calculation were used to predict mixture toxicity (Yuan et al 2002;Huang et al 2003;Lu et al 2007). …”

Quantitative Structure–Activity Relationships for Predicting the Joint Toxicity of Substituted Anilines and Phenols to Algae

“…An obvious correlation between the joint toxicity to tadpoles and logP mix for 23 mixtures of substituted phenols was obtained, and the logP mix -dependent model could explain 88% of variance (Huang et al, 2003). Bull Environ Contam Toxicol (2007) 78:73-77 75 In our study, logP mix of 20 binary mixtures was calculated on the basis of Equation 4 (Table 1).…”

“…Yuan et al (2002) determined the joint toxicity of binary mixtures of 2,4-dinitrobenzne, 8 nitrobenzenes, and anilines to Vibrio fischeri according to an equiconcentration ratio (1:1) and developed a QSAR for joint toxicity using E LUMO as the structural descriptor. Huang et al (2003) measured the joint toxicity of phenol derivatives to tadpoles (Rana japonica) and predicted mixture toxicity using logP. This study aimed to determine experimentally the toxicity of single substituted anilines and phenols and related binary mixtures to the algae Scenedesmus obliquus, and to assess, model, and predict joint toxicity using molecular structural descriptors.…”

Quantitative Structure–Activity Relationships for Predicting the Joint Toxicity of Substituted Anilines and Phenols to Algae

“…Yuan et al (2002) determined the joint toxicity of binary mixtures of 2,4-dinitrobenzne, 8 nitrobenzenes, and anilines to Vibrio fischeri according to an equiconcentration ratio (1:1) and developed a QSAR for joint toxicity using E LUMO as the structural descriptor. Huang et al (2003) measured the joint toxicity of phenol derivatives to tadpoles (Rana japonica) and predicted mixture toxicity using logP. This study aimed to determine experimentally the toxicity of substituted anilines and phenols and related binary mixtures to the algae Scenedesmus obliquus, and to assess, model, and predict joint toxicity using molecular structural descriptors.…”