]. J. Sanchez and T. Myers, Peroxides and Peroxide Compounds, Organic Peroxides
DOI : 10.1016/0079-6700(86)90006-7

J. Kirk-othmer, J. Lemarquand, and . Triolet, [2] T. Myers, Initiators (Free Radicals), in: Kirk-Othmer Encyclopedia of Chemical Technology Identification and handling of peroxidisable compounds, pp.230-310, 1995.

]. D. Clarks, O. L. Sheppard, ]. S. Magelli, P. Di-tommaso, O. Rotureau et al., Organic Peroxides and Peroxy Compounds -General Description Oxidation mechanism of diethyl ether: a complex process for a simple molecule Homolytic bond-dissociation in peroxides, peroxyacids, peroxyesters and related radicals: ab-initio MO calculations, Organic Peroxides Hazard ratings for organic peroxides Proc. Safety Prog Case studies of incidents in runaway reactions and emergency relief Proc. Safety Prog, pp.12-22, 1970.

J. M. Hsu, M. S. Su, C. Y. Huang, and Y. S. Duh, Calorimetric studies and lessons on fires and explosions of a chemical plant producing CHP and DCPO, Journal of Hazardous Materials, vol.217, issue.218, pp.217-218, 2012.
DOI : 10.1016/j.jhazmat.2011.12.064

, ) and the information from the OPPSD -Organic Peroxide Producers Safety Division; and especially " Safety and handling of Organic Peroxides " : a guide prepared by the Organic Peroxide Producers Safety Division of the Society of the Plastics Industry, p.109, 2014.

/. St, . Sg, and . Ac, Recommendations on the Transport of Dangerous Goods: Model Regulations, 2011.

, Globally Harmonized System of classification and labelling of chemicals (GHS)

S. Ac, United Nations, vol.104, 2011.

R. H. Chang, J. M. Tseng, J. M. Jehng, C. M. Shu, and H. Y. Hou, Thermokinetic model simulations for methyl ethyl ketone peroxide contaminated with H 2 SO 4 or NaOH by DSC and VSP2, J. Therm. Anal. Calorim, pp.83-57, 2006.

L. Tsai, M. You, M. Ding, and C. Shu, Thermal Hazard Evaluation of Lauroyl Peroxide Mixed with Nitric Acid, Molecules, vol.17, issue.7, pp.8056-8067, 2012.
DOI : 10.3390/molecules17078056

, EC Regulation N°, p.18, 1907.

, concerning the registration, evaluation, authorisation and restriction of chemicals (REACH), EC, 2006.

, Guidance on information requirements and chemical safety assessment ? Chapter R.7a: Endpoint specific guidance, ECHA, 2008.

, Guidance on information requirements and Chemical Safety Assessment ? Chapter R.7a :Endpoint specific guidance, ECHA, 2013.

/. St, . Sg, and . Ac, Recommendations on the Transport of Dangerous Goods: Manual of Tests and criteria, United Nations, vol.105, issue.11, 2011.

T. Ando, Y. Fujimoto, and S. Morisaki, Analysis of differential scanning calorimetric data for reactive chemicals, Journal of Hazardous Materials, vol.28, issue.3, pp.251-280, 1991.
DOI : 10.1016/0304-3894(91)87079-H

A. E537-02, Standard Test Method for the Thermal Stability of Chemicals by Differential Scanning Calorimetry

, ASTM Computer Program for Chemical Thermodynamic and Energy Release Evaluation ? CHETAH, 2014.

V. K. Mohan, K. R. Becker, and J. E. Hay, Hazard evaluation of organic peroxides, Journal of Hazardous Materials, vol.5, issue.3, pp.197-220, 1982.
DOI : 10.1016/0304-3894(82)80004-6

Y. Sato, M. Akiyoshi, A. Miyake, and T. Matsunaga, Prediction of explosibility of selfreactive materials by calorimetry of a laboratory scale and thermochemical calculations

, Tech. Energ. Mater, vol.72, issue.4, pp.97-107, 2011.

A. Lewis, N. Kazantzis, I. Fishtik, and J. Wilcox, Integrating process safety with molecular modeling-based risk assessment of chemicals within the REACH regulatory framework: Benefits and future challenges, Journal of Hazardous Materials, vol.142, issue.3, pp.142-592, 2007.
DOI : 10.1016/j.jhazmat.2006.06.089

A. Tropsha, Best Practices for QSAR Model Development, Validation, and Exploitation, Molecular Informatics, vol.22, issue.6-7, pp.476-488, 2010.
DOI : 10.1021/ci9700945

J. Dearden and A. Worth, In Silico Prediction of Physicochemical Properties: European Commission, Joint Research Centre, 2007.

A. R. Katritzky, M. Kuanar, S. Slavov, C. D. Hall, and M. Karelson,

. Dobchev, Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction, Chem. Rev, vol.110, pp.5714-5789, 2010.

G. Patlewicz, M. W. Chen, and C. A. Bellin, Non-testing approaches under REACH ??? help or hindrance? Perspectives from a practitioner within industry, SAR and QSAR in Environmental Research, vol.33, issue.1-2, pp.22-67, 2011.
DOI : 10.1021/tx0601004

S. J. Quintero and . Patel, OECD, Guidance document on the validation of (Quantitative) Structure-Activity Relationships [(Q)SAR] models, 2007.

Q. Qspr, Models Developed for Properties Used in Hazardous Chemicals Classification System, Ind. Eng. Chem. Res, vol.51, pp.16101-16115, 2012.

J. C. Dearden, P. Rotureau, and G. Fayet, QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, vol.1, issue.4, pp.545-584, 2013.
DOI : 10.1016/j.chemosphere.2006.09.049
URL : https://hal.archives-ouvertes.fr/ineris-00971003

G. Fayet, P. Rotureau, L. Joubert, and C. Adamo, On the prediction of thermal stability of nitroaromatic compounds using quantum chemical calculations, Journal of Hazardous Materials, vol.171, issue.1-3, pp.171-845, 2009.
DOI : 10.1016/j.jhazmat.2009.06.088
URL : https://hal.archives-ouvertes.fr/ineris-00961948

G. Fayet, P. Rotureau, L. Joubert, and C. Adamo, Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms, Journal of Molecular Modeling, vol.112, issue.10, pp.17-2443, 2010.
DOI : 10.1021/jp800043x
URL : https://hal.archives-ouvertes.fr/ineris-00961762

G. Fayet, P. Rotureau, and C. Adamo, On the development of QSPR models for regulatory frameworks: The??heat of decomposition of nitroaromatics as a test case, Journal of Loss Prevention in the Process Industries, vol.26, issue.6, pp.1100-1105, 2013.
DOI : 10.1016/j.jlp.2013.04.008
URL : https://hal.archives-ouvertes.fr/ineris-00961813

]. P. Sang, J. Zou, L. Xu, and Y. Liu, QSPR of Thermal Stability of Nitroaromatic Explosives using Theoretical Descriptors Derived from Electrostatic Potentials on the Molecular Surface, Chin. J. Struct. Chem, pp.30-533, 2011.

]. P. Sang, J. Zou, L. Xu, and P. Zhou, Linear and Nonlinear QSPR Models for Predicting

, [40] T. Atalar, S. Zeman, A New View of Relationships of the N-N Bond Dissociation Energies of Cyclic Nitramines. Part I. Relationships with Heats of Fusion, Thermal Stabilities of Nitroaromatic Compounds, pp.891-895, 2009.

, Keshavarz, Predicting heats of fusion of nitramines, Indian J. Eng. Mater. Sci, vol.14, pp.386-390, 2007.

]. S. Zeman, Some predictions in the field of the physical thermal stability of nitramines, Thermochimica Acta, vol.302, issue.1-2, pp.11-16, 1997.
DOI : 10.1016/S0040-6031(96)03101-2

]. F. Gharagheizi, M. Sattari, P. Ilani-kashkouli, A. H. Mohammadi, D. Ramjugernath et al., Quantitative structure???property relationship for thermal decomposition temperature of ionic liquids, Chemical Engineering Science, vol.84, pp.557-563, 2012.
DOI : 10.1016/j.ces.2012.08.036
URL : https://hal.archives-ouvertes.fr/hal-00797087

]. X. Yu, Z. Xie, B. Yi, X. Wang, and F. Liu, Prediction of the thermal decomposition property of polymers using quantum chemical descriptors, Prediction of the Reactivity Hazards for Organic Peroxides Using the QSPR Approach, pp.818-823, 2007.
DOI : 10.1016/j.eurpolymj.2006.12.031

G. Fayet, L. Joubert, P. Rotureau, and C. Adamo, On the use of descriptors arising from the conceptual density functional theory for the prediction of chemicals explosibility, Chemical Physics Letters, vol.467, issue.4-6
DOI : 10.1016/j.cplett.2008.11.033
URL : https://hal.archives-ouvertes.fr/ineris-00963161

, Phys. Lett, vol.467, pp.407-411, 2009.

G. Fayet, A. Del-rio, P. Rotureau, L. Joubert, and C. Adamo, Predicting the Thermal Stability of Nitroaromatic Compounds Using Chemoinformatic Tools, Predicting the thermal stability of nitroaromatic compounds using chemoinformatic tools, pp.623-634, 2011.
DOI : 10.1002/qsar.200810066
URL : https://hal.archives-ouvertes.fr/ineris-00963310

V. Prana, G. Fayet, P. Rotureau, and C. Adamo, Predictive QSPR models for impact sensitivity of nitroaliphatic compounds Studies in Organic Peroxides. XXV. Preparation, Separation and Identification of Peroxides Derived from Methyl Ethyl Ketone and Hydrogen Peroxide, J. Hazard. Mater. J. Am. Chem. Soc, pp.235-236, 1959.

H. Goto and E. Osawa, Corner flapping: a simple and fast algorithm for exhaustive generation of ring conformations, Journal of the American Chemical Society, vol.111, issue.24, pp.111-8950, 1989.
DOI : 10.1021/ja00206a046

H. Goto and E. Osawa, An efficient algorithm for searching low-energy conformers of cyclic and acyclic molecules Molecular mechanics. The MM3 force field for hydrocarbons, J. Chem. Soc. Perkin Trans. 2. J. Am. Chem. Soc, vol.1, pp.187-198, 1989.

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, and M. A. Robb, J. R

J. A. Cheeseman, J. Montgomery, T. Vreven, and K. N. Kudin, J. C. Burant, J. M. Millam, S. S

J. Iyengar, V. Tomasi, B. Barone, M. Mennucci, G. Cossi et al.,

H. Petersson, M. Nakatsuji, M. Hada, K. Ehara, R. Toyota et al.,

B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts et al.,

R. Austin, C. Cammi, J. W. Pomelli, P. Y. Ochterski, K. Ayala et al.,

J. J. Salvador, V. G. Dannenberg, S. Zakrzewski, A. D. Dapprich, and M. C. Daniels,

D. K. Farkas, A. D. Malick, K. Rabuck, J. B. Raghavachari, and J. V. Foresman,

G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, and G. Liu,

R. L. Komaromi, D. J. Martin, T. Fox, M. A. Keith, and C. Al-laham,

G. Pople, I. Gaussian, C. Wallingford, V. Adamo, and . Barone, Toward reliable density functional methods without adjustable parameters: The PBE0 model, J. Chem. Phys, pp.110-6158, 1999.

]. R. Todeschini, Handbook of molecular descriptors, Molecular Descriptors in QSAR/QSPR, 2000.
DOI : 10.1002/9783527613106

]. M. Codessapro59 and . Kamlet, The relationship of impact sensitivity with structure of organic high explosives. I Polynitroaliphatic explosives, Sixth Symposium (International) on Detonation, pp.312-322, 1976.

R. Benassi, U. Folli, S. Sbardellati, and F. Taddei, Conformational properties and homolytic bond cleavage of organic peroxides. I. An empirical approach based upon molecular mechanics and ab initio calculations, [61] H. Chermette, Chemical reactivity indexes in density functional theory, J. Comput, pp.379-391, 1993.

, Chem, vol.20, pp.129-154, 1999.

]. P. Geerlings, F. De-proft, and W. Langenaeker, Conceptual Density Functional Theory, Conceptual density functional theory, pp.1793-1873, 2003.
DOI : 10.1021/cr990029p
URL : https://hal.archives-ouvertes.fr/hal-01187515

]. K. Fukui, T. Yonezawa, and H. Shingu, A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons, The Journal of Chemical Physics, vol.37, issue.4, pp.722-725, 1952.
DOI : 10.1143/ptp/6.6.945

]. P. Gramatica, Principles of QSAR models validation: internal and external, QSAR & Combinatorial Science, vol.15, issue.5, pp.694-701, 2007.
DOI : 10.1002/9783527615452.ch5

, Tropsha, Best Practices for QSAR Model Development, Validation, and Exploitation, Mol. Inf, vol.29, pp.476-488, 2010.

]. F. Lindgren, B. Hansen, W. Karcher, M. Sjöström, and L. Eriksson, Model validation by permutation tests: Applications to variable selection, QSPR/QSAR, pp.521-532, 1996.
DOI : 10.1002/(SICI)1099-128X(199609)10:5/6<521::AID-CEM448>3.0.CO;2-J

]. A. Tropsha, P. Gramatica, and V. K. Gombar, The importance of being earnest

, Validation is the absolute essential for successful application and interpretation of QSPR models, QSAR Comb. Sci, vol.22, pp.69-77, 2003.

G. Schüürmann, R. Ebert, J. Chen, B. Wang, and R. Kühne, External Validation and Prediction Employing the Predictive Squared Correlation Coefficient ??? Test Set Activity Mean vs Training Set Activity Mean, Journal of Chemical Information and Modeling, vol.48, issue.11, pp.48-2140, 2008.
DOI : 10.1021/ci800253u

]. V. Consonni, D. Ballabio, and R. Todeschini,

Q. Parameter-for and . Validation, J. Chem. Inf. Model, vol.49, pp.1669-1678, 2009.

L. I. Lin, A Concordance Correlation Coefficient to Evaluate Reproducibility, Biometrics, vol.45, issue.1, pp.45-255, 1989.
DOI : 10.2307/2532051

L. I. Lin, Assay Validation Using the Concordance Correlation Coefficient, Biometrics, vol.48, issue.2, pp.599-604, 1992.
DOI : 10.2307/2532314

J. Jaworska, N. Nikolova-jeliazka, and T. Aldenberg, QSAR Applicability Domain Estimation by Projection of the Training Set Descriptor Space: a Review, Altern. Lab. Anim, vol.33, pp.445-459, 2005.

S. Weaver and M. P. Gleeson, The importance of the domain of applicability in QSAR modeling, Journal of Molecular Graphics and Modelling, vol.26, issue.8, pp.1315-1326, 2008.
DOI : 10.1016/j.jmgm.2008.01.002

]. N. Jeliazkova, J. Jaworska, and A. Discovery, Kier, A Shape Index from Molecular Graphs, pp.109-116, 1985.

, MAE ext, vol.207