TIMES-SS—A promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity

Patlewicz, Grace; Dimitrov, S.; Low, Lawrence K.; Kern, Petra; Dimitrova, Gergana; Comber, Mike; Aptula, Aynur O.; Phillips, Richard D.; Niemelä, Jay Russell; Madsen, Charlotte Bernhard; Wedebye, Eva Bay; Roberts, David W.; Bailey, Paul; Mekenyan, Ovanes G.

doi:10.1016/j.yrtph.2007.03.003

Cited by 95 publications

(50 citation statements)

References 43 publications

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“…For some endpoints, such as mutagenicity and skin sensitisation, for which mechanisms are well understood and large and diverse publicly available datasets are available, in silico models have been developed successfully [58][59][60][61]. Greene reviewed the commercial software packages available for predicting toxicity endpoints such as mutagenicity, carcinogenicity, skin sensitisation, rat LD 50 and teratogenicity [62].…”

Section: In Silico Methodologymentioning

confidence: 99%

In silicomodels for drug-induced liver injury – current status

Przybylak

Cronin

2012

Expert Opinion on Drug Metabolism & Toxicology

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Most of the predictive methods discussed in this review are based on the structural properties of chemicals and do not take into account genetic and environmental factors; therefore, their predictions are still uncertain. To improve the predictability of in silico models for DILI, it is essential to better understand its mechanisms as well as to develop sensitive toxicogenomics biomarkers, which show relatively good differentiation between hepatotoxins and non-hepatotoxins.

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Section: In Silico Methodologymentioning

confidence: 99%

In silicomodels for drug-induced liver injury – current status

Przybylak

Cronin

2012

Expert Opinion on Drug Metabolism & Toxicology

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“…Dataset and descriptors calculation LLNA data for a set of compounds, which comprise Michael acceptors, S N 2 and S N Ar electrophiles, Schiff base formers, acyl transfer agents, and so on, were collected from literature [11][12][13][14][15][16][17][18][19][20][21][22]. The compounds were categorized according to their EC 3 values.…”

Section: Methodsmentioning

confidence: 99%

Fragment-based prediction of skin sensitization using recursive partitioning

Lü

Zheng

Wang

et al. 2011

J Comput Aided Mol Des

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Skin sensitization is an important toxic endpoint in the risk assessment of chemicals. In this paper, structure-activity relationships analysis was performed on the skin sensitization potential of 357 compounds with local lymph node assay data. Structural fragments were extracted by GASTON (GrAph/Sequence/Tree extractiON) from the training set. Eight fragments with accuracy significantly higher than 0.73 (p<0.1) were retained to make up an indicator descriptor fragment. The fragment descriptor and eight other physicochemical descriptors closely related to the endpoint were calculated to construct the recursive partitioning tree (RP tree) for classification. The balanced accuracy of the training set, test set I, and test set II in the leave-one-out model were 0.846, 0.800, and 0.809, respectively. The results highlight that fragment-based RP tree is a preferable method for identifying skin sensitizers. Moreover, the selected fragments provide useful structural information for exploring sensitization mechanisms, and RP tree creates a graphic tree to identify the most important properties associated with skin sensitization. They can provide some guidance for designing of drugs with lower sensitization level.

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“…Isoamyl alcohol (up to 100% in acetone;olive oil 4:1) was negative in a local lymph node assay (LLNA). 66 Genotoxicity. Isamyl alcohol was not clastogenic with or without metabolic activation to V79 Chinese hamster cells in a micronucleus test (5 and 9 mmol/L) and a hypoxanthineguanine-phosphoribosyl transferase gene mutation test (HPRT; 107 mmol/L).…”

Section: Isoamyl Alcohol-metabolite Of Diisoamyl Malatementioning

confidence: 99%

Safety Assessment of Dialkyl Malates as Used in Cosmetics

Becker¹,

Bergfeld²,

Belsito³

et al. 2015

Int J Toxicol

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The Cosmetic Ingredient Review Expert Panel (Panel) reviewed the safety of 6 dialkyl malate compounds used in cosmetics. These ingredients function mostly as skin-conditioning agents-emollients. The Panel reviewed relevant animal and human data related to the ingredients along with a previous safety assessment of malic acid. The similar structure, properties, functions, and uses of these ingredients enabled grouping them and using the available toxicological data to assess the safety of the entire group. The Panel concluded that these dialkyl maleate compounds are safe in the present practices of use and concentration as given in this safety assessment.

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TIMES-SS—A promising tool for the assessment of skin sensitization hazard. A characterization with respect to the OECD validation principles for (Q)SARs and an external evaluation for predictivity

Cited by 95 publications

References 43 publications

In silicomodels for drug-induced liver injury – current status

In silicomodels for drug-induced liver injury – current status

Fragment-based prediction of skin sensitization using recursive partitioning

Safety Assessment of Dialkyl Malates as Used in Cosmetics

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