concerning the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH) OJ L 396, 30.12 United Nations, Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Second revised edition [3] United Nations, Recommendations on the Transport of Dangerous Goods: Manual of Tests and Criteria, Fifth revised edition A review of ASTM CHETAH 7.0 hazard evaluation criteria, Thermochemical kinetics, pp.261-264, 1907. ,
On the estimation of hazard potential for chemical substances, Process Saf Prediction of reactive hazards based on molecular structure, Prog. J. Hazard. Mater, vol.15, pp.168-172, 1996. ,
Comparative QSAR and the Radical Toxicity of Various Functional Groups, Chemical Reviews, vol.102, issue.7, pp.2585-2606, 2002. ,
DOI : 10.1021/cr940024m
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
Comparative QSAR Analysis of Estrogen Receptor Ligands, Chemical Reviews, vol.99, issue.3, pp.723-744, 1999. ,
DOI : 10.1021/cr980018g
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
Quantitative structure-property relationships in pharmaceutical research -Part 1, Pharm. Sci. Tech. Today, pp.3-28, 2000. ,
Quantitative structure-property relationships in pharmaceutical research -Part 2, Pharm. Sci. Tech. Today, pp.3-50, 2000. ,
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
QSPR as a means of predicting and understanding chemical and physical properties in terms of structure, Pure and Applied Chemistry, vol.69, issue.2, pp.69-245, 1997. ,
DOI : 10.1351/pac199769020245
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
PubChem: Integrated Platform of Small Molecules and Biological Activities, In Annual Reports in Computational Chemistry, pp.217-241, 2008. ,
DOI : 10.1016/S1574-1400(08)00012-1
Theoretical Study of the Decomposition Reactions in Substituted Nitrobenzenes, The Journal of Physical Chemistry A, vol.112, issue.17, pp.112-4054, 2008. ,
DOI : 10.1021/jp800043x
URL : https://hal.archives-ouvertes.fr/ineris-00963113
Kinetics and mechanisms of thermal decomposition of nitroaromatic explosives, Chemical Reviews, vol.93, issue.8, pp.2667-2692, 1993. ,
DOI : 10.1021/cr00024a005
A theoretical study of the decomposition mechanisms on substituted ortho-nitrotoluenes, J. Phys. Chem. A, pp.113-13621, 2009. ,
Simple empirical method for prediction of impact sensitivity of selected class of explosives, Journal of Hazardous Materials, vol.124, issue.1-3, pp.27-33, 2005. ,
DOI : 10.1016/j.jhazmat.2005.05.009
Investigation of the Various Structure Parameters for Predicting Impact Sensitivity of Energetic Molecules via Artificial Neural Network, Propellants, Explosives, Pyrotechnics, vol.106, issue.36, pp.31-216, 2006. ,
DOI : 10.1002/prep.200600030
Novel correlation for predicting impact sensitivity of nitroheterocyclic energetic molecules, Journal of Hazardous Materials, vol.141, issue.3, pp.141-803, 2007. ,
DOI : 10.1016/j.jhazmat.2006.07.046
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
The Relationship of Impact Sensitivity with Structure of Organic High Explosives. I. Polynitroaliphatic Explosives, Sixth Symposium (International) on Detonation, pp.69-72, 1976. ,
The relationship of Impact Sensitivity with Structure of Organic High Explosives. II. Polynitroaromatic explosives, Propellants, Explosives, Pyrotechnics, vol.20, issue.2, pp.30-34, 1979. ,
DOI : 10.1002/prep.19790040204
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.106-1770, 2002. ,
DOI : 10.1021/jp012602q
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
Neural Networks in Chemistry, Neural Networks in Chemistry, pp.503-527, 1993. ,
DOI : 10.1002/anie.199305031
Genetic algorithms in chemometrics and chemistry: a review, Journal of Chemometrics, vol.348, issue.7, pp.559-569, 2001. ,
DOI : 10.1002/cem.651
Molecular Descriptors in QSAR, 2000. ,
Quantum-Chemical Descriptors in QSAR/QSPR Studies, Chemical Reviews, vol.96, issue.3, pp.1027-1044, 1996. ,
DOI : 10.1021/cr950202r
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
Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model, Journal of the American Chemical Society, vol.107, issue.13, pp.3902-3909, 1985. ,
DOI : 10.1021/ja00299a024
QSPR Analysis of Flash Points, Journal of Chemical Information and Computer Sciences, vol.41, issue.6, pp.41-1521, 2001. ,
DOI : 10.1021/ci010043e
QSPR modeling of flash points: An update, Journal of Molecular Graphics and Modelling, vol.26, issue.2, pp.26-529, 2007. ,
DOI : 10.1016/j.jmgm.2007.03.006
QSPR Study of Critical Micelle Concentration of Anionic Surfactants Using Computational Molecular Descriptors, J. Chem. Inf. Model, pp.47-782, 2007. ,
Rapid QSPR model development technique for prediction of vapor pressure of organic compounds, Computers & Chemical Engineering, vol.31, issue.9, pp.31-1123, 2007. ,
DOI : 10.1016/j.compchemeng.2006.10.001
Thermal Hazards of Chemical Reactions, 1994. ,
Chemometric analysis of nonlinear optical chromophores structure and thermal stability, J. Mol. Struct. (THEOCHEM), pp.539-75, 2001. ,
Prediction of the thermal decomposition property of polymers using quantum chemical descriptors, European Polymer Journal, vol.43, issue.3, pp.43-818, 2007. ,
DOI : 10.1016/j.eurpolymj.2006.12.031
Quantum chemical aided prediction of the thermal decomposition mechanisms and temperatures of ionic liquids, Thermochimica Acta, vol.465, issue.1-2, pp.465-505, 2007. ,
DOI : 10.1016/j.tca.2007.09.003
The influence of chemical structure on exothermic decomposition, Thermochimica Acta, vol.187, pp.133-149, 1991. ,
DOI : 10.1016/0040-6031(91)87188-3
Towards improved models to rationalize and estimate the decomposition temperatures of nitroalkanes, nitramines and nitric esters, Thermochimica Acta, vol.426, issue.1-2, pp.426-123, 2005. ,
DOI : 10.1016/j.tca.2004.07.012
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
Simple method for prediction of activation energies of the thermal decomposition of nitramines, Journal of Hazardous Materials, vol.162, issue.2-3, pp.1557-1562, 2009. ,
DOI : 10.1016/j.jhazmat.2008.06.049
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
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
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
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, pp.467-407, 2009. ,
DOI : 10.1016/j.cplett.2008.11.033
URL : https://hal.archives-ouvertes.fr/ineris-00963161
The oxygen balance criterion for thermal hazards assessment, Process Saf, Prog, vol.14, pp.29-31, 1995. ,
Theoretical prediction of electric spark sensitivity of nitroaromatic energetic compounds based on molecular structure, Journal of Hazardous Materials, vol.153, issue.1-2, pp.201-206, 2008. ,
DOI : 10.1016/j.jhazmat.2007.08.036
QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors, Journal of Molecular Modeling, vol.160, issue.4 ,
DOI : 10.1007/s00894-009-0634-7
URL : https://hal.archives-ouvertes.fr/ineris-00963224
A study of chemical micro-mechanisms of initiation of organic polynitro compounds, Energetic Materials. Part 2: Detonation, Combustion, pp.25-52, 2003. ,
DOI : 10.1016/S1380-7323(03)80023-7
Electric-spark sensitivity of Heat-Resistant Polynitroaromatic Compounds, Propellants, Explosives, Pyrotechnics, vol.48, issue.3, pp.119-122, 1991. ,
DOI : 10.1002/prep.19910160306
Electric Spark Sensitivity of Nitramines. Part I. Aspects of Molecular Structure, Centr. Eur. J. Energ. Mat, vol.3, pp.27-44, 2006. ,
Electric Spark Sensitivity of Polynitro Compounds: Part III. A Correlation with Detonation Velocities of some Nitramines, pp.172-175, 1999. ,
Calculation of detonation velocity, pressure and electric spark sensitivity of nitro arenas based on quantum chemistry, Propel. Explos. Pyrotechn, pp.31-361, 2006. ,
Reliable prediction of electric spark sensitivity of nitramines: A general correlation with detonation pressure, Journal of Hazardous Materials, vol.167, issue.1-3, pp.461-466, 2009. ,
DOI : 10.1016/j.jhazmat.2009.01.009