Registration Dossier

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
explosiveness
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
23 June - 23 June 2010
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Follows sounds scientific evaluation based on structure.
Qualifier:
no guideline followed
Principles of method if other than guideline:
The oxygen balance is calculated from the empirical formula of the compound in percentage of oxygen required for complete conversion of carbon to carbon dioxide and hydrogen to water.
GLP compliance:
no
Other quality assurance:
other: Conducted in compliance with ISO 9001 accreditation
Parameter:
other: More sensitive to shock than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
other: no data
Parameter:
other: More sensitive to friction than m-dinitrobenzene
Remarks:
migrated information
Remarks on result:
other: no data
Parameter:
other: Explosive under influence of flame
Remarks:
migrated information
Remarks on result:
other: no data
Parameter:
other: Explosive (not specified)
Remarks:
migrated information
Remarks on result:
negative (not further specified)

The structure presented has no structural groups associated with the substance that are indicative of explosivity. As the substance is deemed to be a multicomponent mixture, assessment of oxygen balance values of the smallest and largest theoretical molecules has been undertaken. The results of this indicate that on the basis of oxygen balance, there is a variable propensity towards explosivity. However, based on the guidance, oxygen balance needs not be considered if no structural alerts are present. Based on the information and review of the above substance, it is deemed not to be potentially explosive, based on the chemical structure and oxygen balance values.

Structural Group Evaluation:

Group

Identity

Present?

Colour Identifier

-O-O-

Inorganic and organic peroxides

No

 

R-C(O)C-R

Epoxides

No

 

-O-O-O-

Inorganic and organic Ozinides

No

 

-OClO2

Inorganic and organic chlorates

No

 

-OClO3

Inorganic and organic perchlorates

No

 

-N-X2

Where X is a halogen

No

 

R-ON=O-ONO2

Inorganic and organic nitro compounds 

No

 

R-N=O, R2-N-N=O

Inorganic and organic nitroso compounds 

No

 

-N=N-

Azo

No

 

R-N2

Diazo

No

 

-N=N=N-

Azides

No

 

R-N=N-N=N-R

Tetrazole

No

 

R-N=N-N-R

Triazene

No

 

.-C=N-O-M

Fulminates

No

 

R-C≡C- , -C≡C-M

Acetylene and metal acetylides

No

 

M-C

Metal alkyl

No

 

Based on structural groups, is the substance potentially explosive?

NO

 

Oxygen Balance Calculation for Substance Molecular Formula: C27 H33 O4 P:

From Molecular Formula

No of atoms

Atomic weight

Total molecular mass

Carbon

27

12.011

324.297

Hydrogen

33

1.0079

33.2607

Oxygen

4

15.9994

63.9976

Nitrogen

0

14.0067

0

Sulphur

0

32.06

0

Fluorine

0

18.998403

0

Chlorine

0

35.453

0

Bromine

0

79.904

0

Iodine

0

126.9045

0

Phosphorus

1

30.97376

 30.97376

 

 

MW of M

 

Metal Ion 1

0

0

0

Metal Ion 2

0

0

0

 Substance Molecular Weight

452.53

Oxygen Balance (%) = 

-235.12

Potentially Explosive based on OB (< -200%)?

No

Oxygen Balance Calculation for Substance Molecular Formula:C9 H11 O4 P:

From Molecular Formula

No of atoms

Atomic weight

Total molecular mass

Carbon

9

12.011

108.099

Hydrogen

11

1.0079

11.0869

Oxygen

4

15.9994

63.9976

Nitrogen

0

14.0067

0

Sulphur

0

32.06

0

Fluorine

0

18.998403

0

Chlorine

0

35.453

0

Bromine

0

79.904

0

Iodine

0

126.9045

0

Phosphorus

1

30.97376

 30.97376

 

 

MW of M

 

Metal Ion 1

0

0

0

Metal Ion 2

0

0

0

 Substance Molecular Weight

214.16

Oxygen Balance (%) = 

-145.69

Potentially Explosive based on OB (< -200%)?

Yes

Interpretation of results:
non explosive
Remarks:
Migrated information
Conclusions:
The results indicate that on the basis of oxygen balance, there is a variable propensity towards explosivity. However, based on the guidance, oxygen balance needs not be considered if no structural alerts are present. Based on the information and review of the registered substance, it is deemed not to be potentially explosive, based on the chemical structure and oxygen balance values.
Executive summary:

Calculation based on structure and oxygen balance was carried out and determined that the registered substance was not potentially explosive. In accordance with EU-REACH regulations no further study needs to be carried out.

Description of key information

Explosivity.

Key value for chemical safety assessment

Explosiveness:
non explosive

Additional information

There are no chemical groups associated with explosive properties present in the molecule, and the oxygen balance value is not considered to support explosivity.

Justification for classification or non-classification

Classification according to GHS

Name: Phenol, isopropylated phosphate (3:1)

State/form of the substance:Liquid

Reason for no classification:conclusive but not sufficient for classification

 

Classification according to DSD / DPD

Name: Phenol, isopropylatedphosphate (3:1)

State/form of the substance:Liquid

Reason for no classification:conclusive but not sufficient for classification