Predicting chemically-induced skin reactions. Part II: QSAR models of skin permeability and the relationships between skin permeability and skin sensitization was written by Alves, Vinicius M.;Muratov, Eugene;Fourches, Denis;Strickland, Judy;Kleinstreuer, Nicole;Andrade, Carolina H.;Tropsha, Alexander. And the article was included in Toxicology and Applied Pharmacology in 2015.Recommanded Product: 2-(2-(Hexyloxy)ethoxy)ethanol The following contents are mentioned in the article:
Skin permeability is widely considered to be mechanistically implicated in chem.-induced skin sensitization. Although many chems. have been identified as skin sensitizers, there have been very few reports analyzing the relationships between mol. structure and skin permeability of sensitizers and non-sensitizers. The goals of this study were to: (i) compile, curate, and integrate the largest publicly available dataset of chems. studied for their skin permeability; (ii) develop and rigorously validate QSAR models to predict skin permeability; and (iii) explore the complex relationships between skin sensitization and skin permeability. Based on the largest publicly available dataset compiled in this study, we found no overall correlation between skin permeability and skin sensitization. In addition, cross-species correlation coefficient between human and rodent permeability data was found to be as low as R2 = 0.44. Human skin permeability models based on the random forest method have been developed and validated using OECD-compliant QSAR modeling workflow. Their external accuracy was high (Q2ext = 0.73 for 63% of external compounds inside the applicability domain). The extended anal. using both exptl.-measured and QSAR-imputed data still confirmed the absence of any overall concordance between skin permeability and skin sensitization. This observation suggests that chem. modifications that affect skin permeability should not be presumed a priori to modulate the sensitization potential of chems. The models reported herein as well as those developed in the companion paper on skin sensitization suggest that it may be possible to rationally design compounds with the desired high skin permeability but low sensitization potential. This study involved multiple reactions and reactants, such as 2-(2-(Hexyloxy)ethoxy)ethanol (cas: 112-59-4Recommanded Product: 2-(2-(Hexyloxy)ethoxy)ethanol).
2-(2-(Hexyloxy)ethoxy)ethanol (cas: 112-59-4) belongs to ethers. Volatile esters with characteristic odours are used in synthetic flavours, perfumes, and cosmetics. Certain volatile esters are used as solvents for lacquers, paints, and varnishes. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Recommanded Product: 2-(2-(Hexyloxy)ethoxy)ethanol
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