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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
explosive properties of explosives
Type of information:
calculation (if not (Q)SAR)
Remarks:
Calculation of oxygen balance and comparison of structural formula against molecular groups of concern
Adequacy of study:
key study
Study period:
2018-05-29
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
accepted calculation method
Qualifier:
no guideline required
Principles of method if other than guideline:
The oxygen balance was calculated from the empirical formula of a compound in percentage of oxygen required for complete conversion of carbon to carbon dioxide, hydrogen to water and metal to metal oxide.
GLP compliance:
not specified
Specific details on test material used for the study:
Trade name: Ocimene PQ
Substance name: Reaction mass of (Z)-3,7-dimethylocta-1,3,6,-triene and dipentene.
Substance CAS No.: N/A
Substance EINECS No.: 933-779-9
Name Constituent 1: (Z)-3,7-dimethylocta-1,3,6,-triene
CAS No Constituent 1: 3338-55-4
Molecular formula (constituent 1): C10H16
Name Constituent 2: dipentene
CAS No Constiutent 2: 138-86-3
Molecular formula (constituent 2): C10H16
Parameter:
other: oxygen balance
Value:
-328.84
Remarks on result:
other: See 'Remarks'
Remarks:
Oxygen balance of was calculated from the empirical formula of the compound.
Interpretation of results:
GHS criteria not met
Conclusions:
By assessing the chemical formula and structure of Ocimene PQ, the oxygen balance of both constituents were predicted to be <-200. Neither substance have chemical structures with explosive potential. Based on these results, the test substance Ocimene PQ was predicted to not be explosive.
Executive summary:

By assessing the chemical formula and structure of Ocimene PQ, the oxygen balance of both constituents were predicted to be <-200. Neither substance have chemical structures with explosive potential. Based on these results, the test substance Ocimene PQ was predicted to not be explosive.

Description of key information

By assessing the chemical formula and structure of Ocimene PQ, the oxygen balance of both constituents were predicted to be <-200. Neither substance have chemical structures with explosive potential. Based on these results, the test substance Ocimene PQ was predicted to not be explosive.

Key value for chemical safety assessment

Explosiveness:
non explosive

Additional information

Justification for classification or non-classification

Both constituents of Ocimene PQ have an oxygen balance of <-200, and the chemical structure contains no alerts for explosive potential, therefore Ocimene PQ was predicted to not be explosive. On this bases, Ocimene PQ does not need to be classified for explosive properties.