Reaction product of 3,5,5-trimethyl-hexanoic acid and 2-methylpropanoic acid and pentaerythritol

Explosiveness

Link to relevant study record(s)

Reference

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

Justification for type of information:

JUSTIFICATION FOR DATA WAIVING
The study does not need to be conducted as there are no structural alerts (see RIP 3.2.2 on R7 tabled R7-28) and the calculated oxygen balance of the known consituents are all less than -200, with the exception of three constituents. Constituent 4 and 10 (below) have oxygen balances of -195.2 and -194.0, repsectively. These constituents typically form 0.1 and 0.2 % w/w of the UVCB and so can be deemed negligible. In addition neither have structural alerts for explosive properties. Constituent 15 (below) has an oxygen balance of -199.8 but has no structural alerts for explosive properties and so the oxygen balance value around the cut-off of -200 is inconsequential.

Oxygen balance calculations:

Constituent 1 (typically 0.6 % w/w):
Molecular Formula: C50H90O14
Molecular Weight: 915.2412
Calculated oxygen balance = -229

Constituent 2 (typically 1.0 % w/w):
Molecular Formula: C45H80O14
Molecular Weight: 845.1083
Calculated oxygen balance = -219.6

Constituent 3 (typically 0.6 % w/w):
Molecular Formula: C40H70O14
Molecular Weight: 774.9754
Calculated oxygen balance = -208.5

Constituent 4 (typically 0.1 % w/w):
Molecular Formula: C35H60O14
Molecular Weight: 704.8425
Calculated oxygen balance = -195.2

Constituent 5 (typically 0.1 % w/w):
Molecular Formula: C36H66O8
Molecular Weight: 626.90444
Calculated oxygen balance = -247.6

Constituent 6 (typically 0.1 % w/w):
Molecular Formula: C32H60O7
Molecular Weight: 556.8146
Calculated oxygen balance = -250.0

Constituent 7 (typically 0.2 % w/w):
Molecular Formula: C31H56O8
Molecular Weight: 556.77154
Calculated oxygen balance = -235.6

Constituent 8 (typically 0.6 % w/w):
Molecular Formula: C27H50O7
Molecular Weight: 486.6817
Calculated oxygen balance = -236.7

Constituent 9 (typically 0.7 % w/w):
Molecular Formula: C22H40O7
Molecular Weight: 416.5488
Calculated oxygen balance = -218.9

Constituent 10 (typically 0.2 % w/w):
Molecular Formula: C17H30O7
Molecular Weight: 346.4159
Calculated oxygen balance = -194.0

Constituent 11 (typically 3.2 % w/w):
Molecular Formula: C41H76O8
Molecular Weight: 697.0373
Calculated oxygen balance = -257.1

Constituent 12 (typically 17.9 % w/w):
Molecular Formula: C36H66O8
Molecular Weight: 626.90444
Calculated oxygen balance = -247.6

Constituent 13 (typically 35.7 % w/w):
Molecular Formula: C31H56O8
Molecular Weight: 556.77154
Calculated oxygen balance = -235.6

Constituent 14 (typically 30.3 % w/w):
Molecular Formula: C26H46O8
Molecular Weight: 486.63864
Calculated oxygen balance = -220.3

Constituent 15 (typically 8.7 % w/w):
Molecular Formula: C21H36O8
Molecular Weight: 416.50574
Calculated oxygen balance = -199.8

Description of key information

Explosiveness = Non-explosive based on structural assessment and calculated oxygen balance.

Key value for chemical safety assessment

Explosiveness:

non explosive

Additional information

Waiver – In accordance with the specific rules for adaptation listed in Paragraph 7.11, Column 2, Annex VII, Regulation (EC) 1907/2006 of 18 December 2006, an explosiveness study “does not need to be conducted if there are no chemical groups associated with explosive properties present in the molecule, or the substance contains chemical groups associated with explosive properties which include oxygen and the calculated oxygen balance is less than -200” with the exception of three constituents.  Two constituents have oxygen balances of -195.2 and -194.0.  These constituents typically form 0.1 and 0.2 % w/w of the UVCB and so can be deemed negligible.  In addition, neither have structural alerts for explosive properties.  A third constituent has an oxygen balance of -199.8 but has no structural alerts for explosive properties and so the oxygen balance value around the cut-off of -200 is inconsequential.

Furthermore, handling and use confirm that the substance does not have explosive properties. According to ECHA Guidance on Information Requirements and Chemical Safety Assessment (Chapter R.7a: Endpoint Specific Guidance, R.7.1.11, July 2017) the study does not need to be conducted.

The test item cannot be categorised in accordance with Commission Regulation (EC) No 1272/2008 (Classification Labelling and Packaging) of 16 December 2008.

Justification for classification or non-classification

The test item is not classified as explosive in accordance with the screening procedure defined in Section 2.1.4.3., Annex II of Regulation (EC) 1272/2008 of 16 December 2008.