Thermokinetic model simulations for methyl ethyl ketone peroxide contaminated with H2SO4 OR NaOH by DSC and VSP2

Chang, Ronald Y.; Tseng, Jo-Ming; Jehng, Jih‐Mirn; Shu, Chi‐Min; Hou, Hung-Yi

doi:10.1007/s10973-005-7055-3

Cited by 30 publications

(9 citation statements)

References 12 publications

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“…The decomposition of organic peroxides can be triggered and accelerated by heat, mechanical shock or friction and by various contaminants [15][16]. To produce, transport and provide safely the numerous organic peroxides, the industry generally commercializes them in low concentration diluted in variable solvents.…”

Section: Introductionmentioning

confidence: 99%

Prediction of the thermal decomposition of organic peroxides by validated QSPR models

Prana

Rotureau

Fayet

et al. 2014

Journal of Hazardous Materials

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Organic peroxides are unstable chemicals which can easily decompose and may lead to explosion. Such a process can be characterized by physico-chemical parameters such as heat and temperature of decomposition, whose determination is crucial to manage related hazards. These thermal stability properties are also required within many regulatory frameworks related to chemicals in order to assess their hazardous properties. In this work, new quantitative structure-property relationships (QSPR) models were developed to predict accurately the thermal stability of organic peroxides from their molecular structure respecting the OECD guidelines for regulatory acceptability of QSPRs. Based on the acquisition of 38 reference experimental data using DSC (differential scanning calorimetry) apparatus in homogenous experimental conditions, multi-linear models were derived for the prediction of the decomposition heat and the onset temperature using different types of molecular descriptors. Models were tested by internal and external validation tests and their applicability domains were defined and analyzed. Being rigorously validated, they presented the best performances in terms of fitting, robustness and predictive power and the descriptors used in these models were linked to the peroxide bond whose breaking represents the main decomposition mechanism of organic peroxides.

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Section: Introductionmentioning

confidence: 99%

Prediction of the thermal decomposition of organic peroxides by validated QSPR models

Prana

Rotureau

Fayet

et al. 2014

Journal of Hazardous Materials

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“…The thermal inertia (Φ) of the small test cells (116 ml) is about from 1.05 to 1.32, which can assess the thermokinetics and thermal hazards, then directly extrapolate to the process conditions [16]. Chang et al [17,18] adopted VSP2 to conduct a decomposition reaction of 15 wt.% MEKPO, indicating a rapid pressure change, transcending the limit of the test cell and the subsequent bursting of the test cell. To adequately protect the normal operation of this apparatus and avoid bursting the test cell and missing the end of exothermic data, 10 wt.% of MEKPO was prudently chosen for the experiments of VSP2.…”

Section: Vsp2mentioning

confidence: 99%

Calorimetric studies on the thermal hazard of methyl ethyl ketone peroxide with incompatible substances

Chang¹,

Shu²,

Duh³

et al. 2007

Journal of Hazardous Materials

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“…Nevertheless, their decomposition can be dangerous and can lead to serious effects . This decomposition can be triggered by heat, mechanical shock or friction and can be due or accelerated by various contaminants . To reduce the risk of incidents and of accidents, their hazards are intensively studied both by academic laboratories, competent regulation administrations and by industrial producers.…”

Section: Introductionmentioning

confidence: 99%

Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides

Prana

Rotureau

André

et al. 2017

Molecular Informatics

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Quantitative structure-property relationships represent alternative method to experiments to access the estimation of physico-chemical properties of chemicals for screening purpose at R&D level but also to gather missing data in regulatory context. In particular, such predictions were encouraged by the REACH regulation for the collection of data, provided that they are developed respecting the rigorous principles of validation proposed by OECD. In this context, a series of organic peroxides, unstable chemicals which can easily decompose and may lead to explosion, were investigated to develop simple QSPR models that can be used in a regulatory framework. Only constitutional and topological descriptors were employed to achieve QSPR models predicting the heat of decomposition, which could be used without any time consuming preliminary structure calculations at quantum chemical level. To validate the models, the original experimental dataset was divided into a training and a validation set according to two methods of partitioning, one based on the property value and the other based on the structure of the molecules by the mean of PCA. Four QSPR models were developed upon the type of descriptors and the methods of partitioning. The 2 models issuing from the PCA based method were highlighted as they presented good predictive power and they are easier to apply than our previous quantum chemical based model, since they do not need any preliminary calculations.

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Thermokinetic model simulations for methyl ethyl ketone peroxide contaminated with H2SO4 OR NaOH by DSC and VSP2

Cited by 30 publications

References 12 publications

Prediction of the thermal decomposition of organic peroxides by validated QSPR models

Prediction of the thermal decomposition of organic peroxides by validated QSPR models

Calorimetric studies on the thermal hazard of methyl ethyl ketone peroxide with incompatible substances

Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic Peroxides

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