Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid

Explosiveness

Link to relevant study record(s)

Reference

Endpoint:

explosiveness, other

Type of information:

other: statement

Adequacy of study:

key study

Study period:

May 2010

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

study well documented, meets generally accepted scientific principles, acceptable for assessment

Qualifier:

equivalent or similar to guideline

Guideline:

EU Method A.14 (Explosive properties)

Principles of method if other than guideline:

REACH guidance with regards to explosivity was applied: A 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; or– the organic substance or a homogenous mixture of organic substances contains chemical groups associated with explosive properties, but the exothermic decomposition energy is less than 500 J/g and the onset of exothermic decomposition is below 500 ºC; or– for mixtures of inorganic oxidising substances (UN Division 5.1) with organic materials, the concentration of the inorganic oxidising substance is:– less than 15 %, by mass, if assigned to UN Packaging Group I (high hazard) or II (medium hazard)– less than 30 %, by mass, if assigned to UN Packaging Group III (low hazard).Oxygen balance is an expression that is used to indicate the degree to which an explosive can be oxidized. If an explosive molecule contains just enough oxygen to convert all of its carbon to carbon dioxide, all of its hydrogen to water, and all of its metal to metal oxide with no excess, the molecule is said to have a zero oxygen balance. The molecule is said to have a positive oxygen balance if it contains more oxygen than is needed and a negative oxygen balance if it contains less oxygen than is needed. The sensitivity, strength, and brisance of an explosive are all somewhat dependent upon oxygen balance and tend to approach their maximums as oxygen balance approaches zero.The oxygen balance is 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.When using oxygen balance to predict properties of one explosive relative to another, it is to be expected that one with an oxygen balance closer to zero will be potentially explosive; however, many exceptions to this rule do exist. Consideration of potentially explosive groups therefore also needs to be undertaken.

GLP compliance:

not specified

Specific details on test material used for the study:

No further details required for the study

Parameter:

other: Explosive (not specified)

Remarks:

migrated information

Remarks on result:

negative (not further specified)

Remarks:

structure evaluation and oxygen balance value

As the substance is a UVCB substance, it is considered appropriate to assess the theoretical smallest and largest ester products in order to determine oxygen balance values (see attached structures). Ester groups are not known for their explosivity potential, hence these are not considered to be explosive based on structural grounds.

Oxygen Balance (OB) Calculator:

OB% = -1600/Mol.wt of substance x (2X + (Y/2) + M-Z)

X = number of atoms of carbon, Y = number of atoms of hydrogen, Z = number of atoms of oxygen, and M =

number of atoms of metal (metallic oxide produced).

OVERALL SUMMARY

Substance Name: Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid

CAS No: 68441 -66 -7

EINECS / ELINCS No: 270 -470 -1

Structural Alerts: None

Oxygen Balance Value (smallest ester group): -216.60

Oxygen Balance Value (largest ester group): -256.30

Potentially Explosive? No

Interpretation of results:

GHS criteria not met

Conclusions:

Based on the information and review of the smallest and largest possible dipentaerythritol esters evaluated, the substance is deemed not to be potentially explosive, based on the chemical structure and oxygen balance values.

Description of key information

Regarding explosive properties of Decanoic acid, mixed esters with dipentaerythritol, octanoic acid and valeric acid (EC # 270-470-1) (Hatcol 1106), a statement based on the molecular structure rather than a full study was considered sufficient to cover these endpoints. The substance is non explosive.

Key value for chemical safety assessment

Explosiveness:

non explosive

Additional information

Based on structural features, none of the members of the category is explosive due to lack of chemically instable or highly energetic groups which might lead to an explosion.

 

Evaluation of the structural features of the members of the category revealed that none of their components contains any chemically instable or highly energetic groups that might lead to an explosion. Therefore, the members of the category, including EC# 270-470-1, are not expected to be explosive under the influence of flame or to be more sensitive to shock and friction than m-dinitrobenzene.

 

Since the members of the category are, based on structural features, not explosive, they are not classified.

Justification for classification or non-classification

Based on the above mentioned result, classification according to the CLP Regulation (EC) 1272/2008 is not necessary.