2-[2,4-bis(tert-pentyl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butyramide

Oxidising properties

Administrative data

Endpoint:

oxidising solids

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

March 2019

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

The purpose of this assessment is to evaluate the propensity of the test item to be potentially oxidising based on the chemical structure, and associated oxygen balance.
Oxygen balance should be used in conjunction with an evaluation of the molecular structrure for indicate chemical groups known to possess the potential to cause oxidisation.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2019

Report date:

2019

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

QSAR evaluation

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;
the electronegative atoms are bonded to each other or to other electronegative elements such as iodine, nitrogen, sulphur or phosphorus.
Compounds which have no highly electronegative atom - oxygen, fluorine, chlorine, bromine - are not likely to possess oxidizing properties. Similarly, where these elements are present but the atoms are only bonded to carbon and/or hydrogen, the oxdizing properties are unlikely.

For organic substances only, an oxygen balance (OB) calculation may be useful as a criteria combined with an eximation of the chemical structure as a means of predicting oxidizing properties. The oxygen balance is calculated from the empirical formula of a coumpound in percentage of oxygen required for complete conversion of carbon dioxide, hydrogen to water, and metal to metal oxide.

Test material

Test material information

Constituent 1

Reference substance name:

2-[2,4-bis(tert-pentyl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butyramide

EC Number:

300-634-0

EC Name:

2-[2,4-bis(tert-pentyl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butyramide

Cas Number:

93951-12-3

Molecular formula:

C28H39Cl2NO3

IUPAC Name:

2-[2,4-bis(tert-pentyl)phenoxy]-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butyramide

Test material form:

solid

Details on test material:

Batch 44029
colour : White to off-white
retest date : 01/06/2019

Specific details on test material used for the study:

not applicable

Results and discussion

Test results (Oxidising solids)

Parameter:

other: QSAR evaluation

Remarks on result:

other: substance predicted to be not oxidising

Any other information on results incl. tables

Substance molecular weight = 508.527

OB = -228.11%

Applicant's summary and conclusion

Interpretation of results:

GHS criteria not met

Conclusions:

Based on the information and review of the substance, the substance is deemed not to be potentially oxidising.

Executive summary:

The structure has an oxygen balance of <-200 and the chemical structure contains no alerts for oxidising potential.

Therefore on this basis, the substance is predicited to be not oxidising.