Quantitative structure–activity relationship modelling of oral acute toxicity and cytotoxic activity of fragrance materials in rodents

Papa, Ester; Luini, Mara; Gramatica, Paola

doi:10.1080/10629360903438669

Cited by 16 publications

(9 citation statements)

References 15 publications

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“…However, considering their observed relationship with the PFC–induced oxidative toxicity, they were included in the initial descriptor pool. Constant values and pairwise correlated descriptors were excluded in the first step , where 160 descriptors were left. By applying the sequential feature forward selection method, the descriptors were then reduced to 3.…”

Section: Resultsmentioning

confidence: 99%

Oxidative toxicity of perfluorinated chemicals in green mussel and bioaccumulation factor dependent quantitative structure–activity relationship

Liu

Chang

Gin

2014

Enviro Toxic and Chemistry

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Concerns regarding perfluorinated chemicals (PFCs) have risen in recent years because of their ubiquitous presence and high persistency. However, data on the environmental impacts of PFCs on marine organisms are very limited. Oxidative toxicity has been suggested to be one of the major toxic pathways for PFCs to induce adverse effects on organisms. To investigate PFC-induced oxidative stress and oxidative toxicity, a series of antioxidant enzyme activities and oxidative damage biomarkers were examined to assess the adverse effects of the following 4 commonly detected compounds: perfluoro-octanesulfonate, perfluoro-ocanoic acid, perfluorononanoic acid, and perfluorodecanoic acid, on green mussel (Perna viridis). Quantitative structure-activity relationship (QSAR) models were also established. The results showed that all the tested PFCs are able to induce antioxidant response and oxidative damage on green mussels in a dose-dependent manner. At low exposure levels (0 µg/L-100 µg/L), activation of antioxidant enzymes (catalase [CAT] and superoxide dismutase [SOD]) was observed, which is an adaptive response to the excessive reactive oxygen species induced by PFCs, while at high exposure levels (100 µg/L-10 000 µg/L), PFCs were found to inhibit some enzyme activity (glutathione S-transferase and SOD) where the organism's ability to respond in an adaptive manner was compromised. The oxidative stress under high PFC exposure concentration also led to lipid and DNA damage. PFC-induced oxidative toxicity was found to be correlated with the bioaccumulation potential of PFCs. Based on this relationship, QSAR models were established using the bioaccumulation factor (BAF) as the molecular descriptor for the first time. Compared with previous octanol-water partition coefficient-dependent QSAR models, the BAF-dependent QSAR model is more suitable for the impact assessment of PFCs and thus provides a more accurate description of the toxic behavior of these compounds.

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Section: Resultsmentioning

confidence: 99%

Oxidative toxicity of perfluorinated chemicals in green mussel and bioaccumulation factor dependent quantitative structure–activity relationship

Liu

Chang

Gin

2014

Enviro Toxic and Chemistry

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“…These descriptors cover topological and conformational spaces properties of compounds. Moreover, these descriptors have been successfully used in various QSAR/QSPR researches (21–24). In the prereduction step, the calculated descriptors are searched for constant values for all molecules and those detected descriptors are removed, and other calculated descriptors would be used as original variable set.…”

Section: Methodsmentioning

confidence: 99%

QSAR Models for Phosphoramidate Prodrugs of 2′‐Methylcytidine as Inhibitors of Hepatitis C Virus Based on PSO Boosting

2011

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In the current study, boosting regression has been proposed to model the activities of a series of phosphoramidate prodrugs of 2'-methylcytidine as inhibitors of hepatitis C virus. The stepwise multiple linear regression and particle swarm optimization strategies are used to select descriptors which are responsible for the inhibitory activity of these compounds. As comparisons to the boosting regression method, the multiple linear regression, back-propagation neural networks, and support vector machine have also been investigated. Experimental results have shown that the boosting can drastically enhance the generalization performance of individual multiple linear regression model and the particle swarm optimization-boosting method is a well-performing technique in quantitative structure-activity relationship studies superior to support vector machine. The squared correlation coefficient and standard deviation of the best model are 0.744 and 0.438 for the training set and 0.710 and 0.748 for the test set.

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“…The data obtained were uploaded to the website of the CADASTER project. The database provides a collection of 5,440 experimental records for 120 properties, collected from more than 544 sources for four classes of emerging chemicals, and which were also used in publications by the CADASTER project partners (29,30,32,(41)(42)(43)(44)(45)(46)(47)(48)(49)(50)(51)(52)(53)(54)(55)(56).…”

Section: Collection Of Datamentioning

confidence: 99%

The QSPR-THESAURUS: The Online Platform of the CADASTER Project

et al. 2014

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The aim of the CADASTER project (CAse Studies on the Development and Application of in Silico Techniques for Environmental Hazard and Risk Assessment) was to exemplify REACH-related hazard assessments for four classes of chemical compound, namely, polybrominated diphenylethers, per and polyfluorinated compounds, (benzo)triazoles, and musks and fragrances. The QSPR-THESAURUS website (http://qspr-thesaurus.eu) was established as the project's online platform to upload, store, apply, and also create, models within the project. We overview the main features of the website, such as model upload, experimental design and hazard assessment to support risk assessment, and integration with other web tools, all of which are essential parts of the QSPR-THESAURUS.

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Quantitative structure–activity relationship modelling of oral acute toxicity and cytotoxic activity of fragrance materials in rodents

Cited by 16 publications

References 15 publications

Oxidative toxicity of perfluorinated chemicals in green mussel and bioaccumulation factor dependent quantitative structure–activity relationship

Oxidative toxicity of perfluorinated chemicals in green mussel and bioaccumulation factor dependent quantitative structure–activity relationship

QSAR Models for Phosphoramidate Prodrugs of 2′‐Methylcytidine as Inhibitors of Hepatitis C Virus Based on PSO Boosting

The QSPR-THESAURUS: The Online Platform of the CADASTER Project

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