E. S. Shanley and G. A. Melhem, A review of ASTM CHETAH 7.0 hazard evaluation criteria, Journal of Loss Prevention in the Process Industries, vol.8, issue.5, pp.261-264, 1995.
DOI : 10.1016/0950-4230(95)00014-R

G. A. Melhem and E. S. Shanley, On the estimation of hazard potential for chemical substances, Process Safety Prog, pp.168-172, 1996.

T. Grewer, The influence of chemical structure on exothermic decomposition, Thermochimica Acta, vol.187, pp.133-149, 1991.
DOI : 10.1016/0040-6031(91)87188-3

T. Grewer, D. J. Frurip, and B. K. Harrisson, Prediction of thermal hazards of chemical reactions, Journal of Loss Prevention in the Process Industries, vol.12, issue.5, pp.391-398, 1999.
DOI : 10.1016/S0950-4230(99)00011-X

M. H. Keshavarz, Prediction of impact sensitivity of nitroaliphatic, nitroaliphatic containing other functional groups and nitrate explosives, Journal of Hazardous Materials, vol.148, issue.3, pp.648-652, 2007.
DOI : 10.1016/j.jhazmat.2007.03.022

S. R. Saraf, W. J. Rogers, and M. S. Mannan, Prediction of reactive hazards based on molecular structure, Journal of Hazardous Materials, vol.98, issue.1-3, pp.98-113, 2003.
DOI : 10.1016/S0304-3894(02)00314-X

V. K. Agrawal and P. V. Khadikar, QSAR prediction of toxicity of nitrobenzenes, Bioorganic & Medicinal Chemistry, vol.9, issue.11, pp.3035-3040, 2001.
DOI : 10.1016/S0968-0896(01)00211-5

H. Gao, J. A. Katzenellenbogen, R. Garg, and C. Hansch, Comparative QSAR Analysis of Estrogen Receptor Ligands, Chemical Reviews, vol.99, issue.3, pp.723-744, 1999.
DOI : 10.1021/cr980018g

D. A. Winkler, The role of quantitative structure - activity relationships (QSAR) in biomolecular discovery, Briefings in Bioinformatics, vol.3, issue.1, pp.73-86, 2002.
DOI : 10.1093/bib/3.1.73

. Hansch, Comparative QSAR and the radical toxicity of various functional groups, Chem. Rev, vol.102, pp.2585-2605, 2002.

S. P. Bradbury, Quantitative structure-activity relationships and ecological risk assessment: an overview of predictive aquatic toxicology research, Toxicology Letters, vol.79, issue.1-3, pp.229-237, 1995.
DOI : 10.1016/0378-4274(95)03374-T

M. Grover, B. Singh, M. Bakshi, and S. Singh, Quantitative structure???property relationships in pharmaceutical research ??? Part 1, Pharmaceutical Science & Technology Today, vol.3, issue.1, pp.28-35, 2000.
DOI : 10.1016/S1461-5347(99)00214-X

M. Grover, B. Singh, M. Bakshi, and S. Singh, Quantitative structure???property relationships in pharmaceutical research ??? Part 2, Pharmaceutical Science & Technology Today, vol.3, issue.2, pp.50-57, 2000.
DOI : 10.1016/S1461-5347(99)00215-1

A. R. Katritzky, V. S. Lobanov, and M. Karelson, QSPR: the correlation and quantitative prediction of chemical and physical properties from structure, Chemical Society Reviews, vol.24, issue.4, pp.279-287, 1995.
DOI : 10.1039/cs9952400279

A. R. Katritzky, V. S. Lobanov, and M. Karelson, QSPR as a means of predicting and understanding chemical and physical properties in terms of structure, Pure and Applied Chemistry, vol.69, issue.2
DOI : 10.1351/pac199769020245

J. Taskinen and J. Yliruusi, Prediction of physicochemical properties based on neural network modelling, Advanced Drug Delivery Reviews, vol.55, issue.9, pp.1163-1183, 2003.
DOI : 10.1016/S0169-409X(03)00117-0

T. B. Brill and K. J. James, Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives, Chemical Reviews, vol.93, issue.8, pp.2667-2692, 1993.
DOI : 10.1021/cr00024a005

T. Grewer, Thermal Hazards of Chemical Reactions, 1994.

X. Yu, Z. Xie, B. Yi, X. Wang, and F. Liu, Prediction of the thermal decomposition property of polymers using quantum chemical descriptors, European Polymer Journal, vol.43, issue.3
DOI : 10.1016/j.eurpolymj.2006.12.031

M. H. Keshavarz, H. R. Pouretedal, A. Shokrolahi, A. Zali, and A. Semnani, Predicting activation energy of thermolysis of polynitro arenes through molecular structure, Journal of Hazardous Materials, vol.160, issue.1, pp.160-142, 2008.
DOI : 10.1016/j.jhazmat.2008.02.095

L. J. Figueiredo and F. M. Garrido, Chemometric analysis of nonlinear optical chromophores structure and thermal stability, Journal of Molecular Structure: THEOCHEM, vol.539, issue.1-3, pp.75-81, 2001.
DOI : 10.1016/S0166-1280(00)00774-0

M. C. Kroon, W. Buijs, C. J. Peters, and G. Witkamp, Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids, Thermochimica Acta, vol.465, issue.1-2, pp.40-47, 2007.
DOI : 10.1016/j.tca.2007.09.003

J. Gasteiger and J. Zupan, Neural Networks in Chemistry, Angewandte Chemie International Edition in English, vol.32, issue.4, pp.503-527, 1993.
DOI : 10.1002/anie.199305031

R. Leardi, Genetic algorithms in chemometrics and chemistry: a review, J

M. Karelson, Molecular Descriptors in QSAR/QSPR, 2000.

D. J. Frurip and T. , Effective use of differential scanning calorimetry in reactive chemicals hazard evaluation, Process Safety Prog, pp.51-58, 2007.

Y. S. Duh, C. Lee, C. C. Hsu, D. R. Hwang, and C. S. Kao, Chemical incompatibility of nitrocompounds, Journal of Hazardous Materials, vol.53, issue.1-3, pp.53-183, 1997.
DOI : 10.1016/S0304-3894(96)01829-8

J. L. Gustin, Runaway Reaction Hazards in Processing Organic Nitro Compounds, Organic Process Research & Development, vol.2, issue.1, pp.27-33, 1998.
DOI : 10.1021/op970035s

M. Karelson, V. S. Lobanov, and A. R. Katritzky, Quantum-Chemical Descriptors in QSAR/QSPR Studies, Chemical Reviews, vol.96, issue.3, pp.1027-1043, 1996.
DOI : 10.1021/cr950202r

S. R. Saraf, W. J. Rogers, and M. S. Mannan, Application of Transition State Theory for Thermal Stability Prediction, Industrial & Engineering Chemistry Research, vol.42, issue.7, pp.42-1341, 2003.
DOI : 10.1021/ie020568b

J. S. Murray, P. Lane, and P. Politzer, A relationship between impact sensitivity and the electrostatic potentials at the midpoints of C???NO2 bonds in nitroaromatics, Chemical Physics Letters, vol.168, issue.2
DOI : 10.1016/0009-2614(90)85118-V

B. M. Rice and J. J. Hare, A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules, The Journal of Physical Chemistry A, vol.106, issue.9, pp.1770-1783, 2002.
DOI : 10.1021/jp012602q

F. J. Owens, K. Jayasuriya, L. Abrahmsen, and P. Politzer, Computational analysis of some properties associated with the nitro groups in polynitroaromatic molecules, Chemical Physics Letters, vol.116, issue.5
DOI : 10.1016/0009-2614(85)80199-8

P. Politzer and J. S. Murray, Relationships between dissociation energies and electrostatic potentials of C???NO2 bonds: applications to impact sensitivities, Journal of Molecular Structure, vol.376, issue.1-3
DOI : 10.1016/0022-2860(95)09066-5

B. M. Rice, S. Sahu, and F. J. Owens, Density functional calculations of bond dissociation energies for NO2 scission in some nitroaromatic molecules, Journal of Molecular Structure: THEOCHEM, vol.583, issue.1-3, pp.583-69, 2002.
DOI : 10.1016/S0166-1280(01)00782-5

E. Theerlynck, D. Mathieu, and P. Simonetti, Towards improved models to rationalize and estimate the decomposition temperatures of nitroalkanes, nitramines and nitric esters, Thermochimica Acta, vol.426, issue.1-2, pp.123-129, 2005.
DOI : 10.1016/j.tca.2004.07.012

E. S. Shanley and G. A. Melhem, The oxygen balance criteria for thermal hazards assessment, Process Safety Prog, pp.29-31, 1995.

L. Médard, Les explosifs occasionnels -Tomes 1 et 2, 1987.

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

H. Chermette, Chemical reactivity indexes in density functional theory, J. Comput
URL : https://hal.archives-ouvertes.fr/hal-00006867

T. Koopmans, Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den einzelnen Elektronen eines Atoms, Physica, 1 (1934) 104-113 ; in C, J. Cramer, Essentials of Computational Chemistry, 2002.

R. S. Mulliken, A New Electroaffinity Scale; Together with Data on Valence States and on Valence Ionization Potentials and Electron Affinities, The Journal of Chemical Physics, vol.2, issue.11, pp.782-793, 1934.
DOI : 10.1063/1.1749394

R. G. Parr and R. G. Pearson, Absolute hardness: companion parameter to absolute electronegativity, Journal of the American Chemical Society, vol.105, issue.26, pp.7512-7516, 1983.
DOI : 10.1021/ja00364a005

P. Thanikaivelan, V. Subramanian, J. R. Rao, and B. U. Nair, Application of quantum chemical descriptor in quantitative structure activity and structure property relationship, Chemical Physics Letters, vol.323, issue.1-2, pp.323-59, 2000.
DOI : 10.1016/S0009-2614(00)00488-7

R. G. Parr, L. V. Szentpaly, S. Liu, and E. Index, Electrophilicity Index, Journal of the American Chemical Society, vol.121, issue.9, pp.1922-1924, 1999.
DOI : 10.1021/ja983494x

R. Parthasarathi, V. Subramanian, D. R. Roy, and P. K. Chattaraj, Electrophilicity index as a possible descriptor of biological activity, Bioorganic & Medicinal Chemistry, vol.12, issue.21, pp.5533-5543, 2004.
DOI : 10.1016/j.bmc.2004.08.013

C. Adamo and V. Barone, Toward reliable density functional methods without adjustable parameters: The PBE0 model, The Journal of Chemical Physics, vol.110, issue.13, pp.6158-6170, 1999.
DOI : 10.1063/1.478522

A. E. Reed and F. Weinhold, Natural population analysis, The Journal of Chemical Physics, vol.83, issue.2, pp.735-746, 1985.
DOI : 10.1063/1.449486

T. B. Brill, K. J. James, R. Chawla, G. Nicol, A. Shukla et al., Influence of the substituent on major decomposition channels of the NO 2 group in para-substituted nitrobenzenes: a tandem mass spectrometric study, J. Phys. Org. Chem, pp.12-819, 1999.

G. Fayet, L. Joubert, P. Rotureau, and C. Adamo, Theoretical Study of the Decomposition Reactions in Substituted Nitrobenzenes, The Journal of Physical Chemistry A, vol.112, issue.17, pp.4054-4059, 2008.
DOI : 10.1021/jp800043x
URL : https://hal.archives-ouvertes.fr/ineris-00963113

S. C. Chen, S. C. Xu, E. D. Diau, and M. C. Lin, -Nitrotoluene, The Journal of Physical Chemistry A, vol.110, issue.33
DOI : 10.1021/jp0623591
URL : https://hal.archives-ouvertes.fr/hal-00109057

R. Cohen, Y. Zeiri, E. Wurzberg, and R. Kosloff, Mechanism of Thermal Unimolecular Decomposition of TNT (2,4,6-Trinitrotoluene):?? A DFT Study, The Journal of Physical Chemistry A, vol.111, issue.43, pp.11074-11083, 2007.
DOI : 10.1021/jp072121s