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A. Gallegos Saliner I. Tsakovska M. Pavan G. Patlewicz A. P. Worth 《SAR and QSAR in environmental research》2013,24(3-4):331-342
The German Federal Institute for Risk Assessment (BfR) has developed a Decision Support System (DSS) to assess certain hazardous properties of pure chemicals, including skin and eye irritation/corrosion. The BfR–DSS is a rule-based system that could be used for the regulatory classification of chemicals in the European Union. The system is based on the combined use of two predictive approaches: exclusion rules based on physicochemical cut-off values to identify chemicals that do not exhibit a certain hazard (e.g., skin irritation/corrosion), and inclusion rules based on structural alerts to identify chemicals that do show a particular toxic potential. The aim of the present study was to evaluate the structural inclusion rules implemented in the BfR–DSS for the prediction of skin irritation and corrosion. The following assessments were performed: (a) a confirmation of the structural rules by rederiving them from the original training set (1358 substances), and (b) an external validation by using a test set of 200 chemicals not used in the derivation of the rules. It was found as a result that the test data set did not match the training set relative to the inclusion of structural alerts associated with skin irritation/corrosion, albeit some skin irritants were in the test set. 相似文献
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Summary A method of calculating the separated flow of a viscous fluid is proposed, which allows to split up properly the boundary condition problem from the viscous phenomena. The theory is developed for the flow past a plate and yields wakes of finite extension having an underpressure which depends directly on the amount of vorticity diffusion and dissipation occurring in the fluid. Application of the method to real flows shows good agreement between the calculated and the measured velocity distributions in front of the plate and in the wake.
Résumé Une méthode de calcul de l'écoulement décollé d'un fluide visqueux est proposée qui permet de séparer clairement le problème aux limites des phénomènes visqueux. La théorie est développée pour l'écoulement autour d'une plaque et donne des sillages de longueur finie ayant une dépression de culot directement dépendante de l'intensité de la diffusion et dissipation de la vorticité se produisant dans le fluide. L'application de la méthode à des écoulements réels montre une bonne concordance entre les répartitions de vitesse calculées et mesurées sur le devant de la plaque et dans le sillage.相似文献
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MA Freitas CL Hendrickson AG Marshall 《Rapid communications in mass spectrometry : RCM》1999,13(15):1639-1642
We present a novel approach for the determination of activation energy for the unimolecular dissociation of a large (>50 atoms) ion, based on measurement of the unimolecular dissociation rate constant as a function of continuous-wave CO(2) laser intensity. Following a short ( approximately 1 s) induction period, CO(2) laser irradiation produces an essentially blackbody internal energy distribution, whose 'temperature' varies inversely with laser intensity. The only currently available method for measuring such activation energies is blackbody infrared radiative dissociation (BIRD). Compared with BIRD, FRAGMENT: (a) eliminates the need to heat the surrounding ion trap and vacuum chamber to each of several temperatures (each requiring hours for temperature equilibration); (b) offers a three-fold wider range of effective blackbody temperature; and (c) extends the range of applications to include initially cold ions (e.g., gas-phase H/D exchange). Our FRAGMENT-determined activation energy for dissociation of protonated bradykinin, 1.2 +/- 0.1 eV, agrees within experimental error to the value, 1.3 +/- 0.1 eV, previously reported by Williams et al. from BIRD experiments. Copyright 1999 John Wiley & Sons, Ltd. 相似文献
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