Phenol, isopropylated, phosphate (3:1)

Oxidising properties

Link to relevant study record(s)

Reference

Endpoint:

oxidising liquids

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