Registration Dossier

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
oxidising properties
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
23 June 2010.
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Follows sound 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. A structural evaluation determines the oxidising potential based on the prescence or absecene of highly electronegative atoms.
GLP compliance:
no
Other quality assurance:
other: Conducted in compliance with ISO 9001 accreditation
Parameter:
other: Assessment of structure and oxygen balance
Remarks on result:
other: Assessment of structure and oxygen balance

It is understood that a substance may have oxidizing properties when the electronegative atoms which are present constitute a high proportion of the molecule and are bound to elements in a high oxidation state. In the case of the assessed substance, although oxygen groups are present, these are not bonded to other significant electronegative elements. As such, oxidizing properties are unlikely. 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 Evaluation:

Group

Identity

Present?

Colour Identifier

R-C(O)-O-O-C(O)-R

Peroxides

No

 

NO3-M+, 02N-0-R

Nitrates (salts or esters) 

No

 

NO2-M+, , ON-0-R

Nitrites (salts or esters) 

No

 

  

Organic nitro compounds 

No

 

NO2-R

Nitroalkyl 

No

 

NO2-Ar

Nitroaryl 

No

 

F(NO2)2-C-

Fluorodinitro

No

 

MOn

Metal oxides

No

 

M+MOn-

Metal oxometallates 

No

 

N-X 

N-Halogen compounds 

No

 

-C(O)-NX-C(O)-

N-Haloimides 

No

 

.-NF2

Difluoroamino

No

 

(NO2)n-Ar-NF2

Difluoroaminopolynitroaryl 

No

 

  

Oxohalogen compounds: 

No

 

RC(O)-OX 

Acyl hypohalites 

No

 

FO- 

Hypofluorites 

No

 

F3CCI(OF)2etc 

Bis(fluoroxy)perhaloalkanes 

No

 

CIO4-

Perchlorates 

No

 

CIO3-

Chlorates 

No

 

CIO2-

Chlorites 

No

 

CIO- 

Hypochlorites 

No

 

 

BRO4- 

Perbromates 

No

 

BrO3- 

Bromates 

No

 

BrO2- 

Bromites 

No

 

BrO- 

Hypobromites 

No

 

IO4- 

Periodates 

No

 

IO3- 

Iodates 

No

 

F2CIO2+Z-

Difluoroperchloryl salts 

No

 

O2+[MFn]-or 02+[EFn]- 

Dioxygenyl polyfluorosalts 

No

 

  

Interhalogen compounds: 

No

 

M+[XX'n]- 

Metal polyhalohalogenates 

No

 

 

 

 

 

Based on structural groups, is the substance potentially oxidising?

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

452.52906

Oxygen Balance (%) = 

-235.12

Potentially Oxidising based on positive OB?

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

214.15726

Oxygen Balance (%) = 

-145.69

Potentially Oxidising based on positive OB?

No

Interpretation of results:
GHS criteria not met
Conclusions:
The registered substance is deemed not to be potentially oxidising, 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 oxidising. In accordance with EU- REACH regulations no further study needs to be carried out.

Description of key information

Oxidising properties.

Key value for chemical safety assessment

Oxidising properties:
no

Additional information

In accordance with Column 2 of REACH Annex VII (7.13), the full study has not been conducted as the substance is incapable of reacting exothermically with combustible materials on the basis of chemical structure. The substance does not have any structural groups indicative of causing oxidising properties, and is not considered to pose a hazard for oxidising properties.

Justification for classification or non-classification

Classification according to GHS

Name: Phenol, isopropylatedphosphate (3:1)

State/form of the substance:Liquid

Reason for no classification (Oxidising gases):conclusive but not sufficient for classification

Reason for no classification (Oxidising liquids):conclusive but not sufficient for classification

Reason for no classification (Oxidising solids):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