Cyclohexanepentanol, .beta.-methyl-

Explosiveness

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

explosive properties of explosives

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Please refer to the attached expert statement.

Justification for type of information:

QSAR prediction

Qualifier:

according to guideline

Guideline:

other: REACH guidance on QSARs R.6, Mai 2008

Principles of method if other than guideline:

(a) The assessment of reactive groups in the molecule was performed according to the data and principles described comprehensively in the literature (Bretherick, 2007).
(b) Calculations of thermodynamic properties of the active substance were estimated using Benson’s method of group additivity. For this purpose, the computer programme CHETAH (8.0) was utilised (ASTM, 2005).

GLP compliance:

no

Parameter:

other: More sensitive to shock than m-dinitrobenzene

Remarks:

migrated information

Remarks on result:

not measured/tested

Parameter:

other: More sensitive to friction than m-dinitrobenzene

Remarks:

migrated information

Remarks on result:

not measured/tested

Parameter:

other: Explosive under influence of flame

Remarks:

migrated information

Remarks on result:

not measured/tested

Parameter:

other: Explosive (not specified)

Remarks:

migrated information

Remarks on result:

negative (not further specified)

Structural aspects:

Initially, it can be stated that the test item does not contain any typically reactive structural groups that would indicate a tendency of violent decomposition.

Maximum heat of Decomposition:

Test substance: -307 cal/g

This is a measure of the energy to be released from the material itself, and has been shown to be highly correlated with the tendency of a material to deflagrate or detonate. A high rating is assigned by CHETAH if the calculated maximum enthalpy of decomposition is more exothermic than 700 cal/g (2929 J/g).

Difference between Heat of Combustion and Heat of Decomposition:

Test substance: -9040 cal/g

The heat of combustion for the test item was calculated at -9347 cal/g. Since the heat of decomposition is much lower (see above), this can be seen as an indication of a low tendency to be explosive.

Oxygen Balance:

Test substance: -304 %

A compound with exactly the amount of oxygen required for total combustion has an oxygen balance of 100%. Thus, a compound with a negative oxygen balance is oxygen deficient. Experience has shown that this value is primarily of relevance for compounds consisting of C, H, N and O.

Interpretation of results:

non explosive

Conclusions:

The calculation have shown that the test item does not contain any structural groups known to be correlated with a particular explosion hazard. In addition, the attached thermodynamic calculations indicate that the heat of decomposition and the comparison to the heat of combustion does not necessitate explosivity to be expected. Finally, the oxygen balance is negative (<-200). In conclusion, structural aspects and estimated thermodynamic properties indicate that the test item must not be considered to have explosive properties.

Reference 2

Endpoint:

explosive properties of explosives

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

the study does not need to be conducted because there are no chemical groups present in the molecule which are associated with explosive properties

Description of key information

The results of the performed QSAR-calculations indicate that the test substance does not exhibit any relevant risk for explosivity. Furthermore, the molecular structure of the test item is void of any structural alerts or reactive groups that would necessitate expectation of explosive properties.

 

Key value for chemical safety assessment

Explosiveness:

non explosive

Justification for classification or non-classification

According to Regulation (EC) 1907/2006 Annex VII column 2 point 7.11 testing for explosive properties is not considered to be required since there are no chemical structures commonly associated with explosive properties. Furthermore a QSAR-calculation was performed according to REACH guidance on QSARs R.6 (Mai 2008) and indicates that the test item does not exhibit any relevant risk for explosivity.