Benzenesulfonic acid, C10-16-alkyl derivs.

Oxidising properties

Administrative data

Endpoint:

oxidising properties

Type of information:

calculation (if not (Q)SAR)

Remarks:

Migrated phrase: estimated by calculation

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Recently conducted calculation undertaken by an ISO9001:2008 accredited facility, using the latest methods in accordance with the general fundamental principles of recognised guidelines and deemed scientifically acceptable based on the results

Data waiving:

study scientifically not necessary / other information available

Justification for data waiving:

other:

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2010

Report date:

2010

Materials and methods

Principles of method if other than guideline:

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.

GLP compliance:

no

Test material

Test material information

Constituent 1

Reference substance name:

Benzenesulfonic acid, C10-16-alkyl derivs., calcium salts

EC Number:

271-529-4

EC Name:

Benzenesulfonic acid, C10-16-alkyl derivs., calcium salts

Cas Number:

68584-23-6

IUPAC Name:

68584-23-6

Constituent 2

Reference substance name:

Benzenesulfonic acid, C10-16-alkyl derivs. Calcium salt

IUPAC Name:

Benzenesulfonic acid, C10-16-alkyl derivs. Calcium salt

Results and discussion

Any other information on results incl. tables

Group	Identity	Present?
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 O2^+[EFn]^-	Dioxygenyl polyfluorosalts	No
	Interhalogen compounds:	No
M^+[XX'n]^-	Metal polyhalohalogenates	No

Based on structural groups, is the substance potentially oxidising?

NO

The oxygen balance was calculated on the predicted smallest and largest structures for the substance to calculate the oxygen balance for the extremes of structure.

Oxygen Balance (OB) Calculator

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

From Molecular Formula	No of atoms	Atomic weight	Total molecular mass
Carbon	26	12.011	312.286
Hydrogen	46	1.0079	46.3634
Oxygen	3	15.9994	47.9982
Nitrogen	0	14.0067	0
Sulphur	1	32.06	32.06
Fluorine	0	18.998403	0
Chlorine	0	35.453	0
Bromine	0	79.904	0
Iodine	0	126.9045	0
Phosphorus	0	30.97376	0
		MW of M
Metal Ion 1	0	0	0
Metal Ion 2	0	0	0
Substance Molecular Weight	438.7076
Oxygen Balance (%) =	-262.59
Potentially Oxidising based on positive OB?	No

From Molecular Formula	No of atoms	Atomic weight	Total molecular mass
Carbon	38	12.011	456.418
Hydrogen	70	1.0079	70.553
Oxygen	3	15.9994	47.9982
Nitrogen	0	14.0067	0
Sulphur	1	32.06	32.06
Fluorine	0	18.998403	0
Chlorine	0	35.453	0
Bromine	0	79.904	0
Iodine	0	126.9045	0
Phosphorus	0	30.97376	0
		MW of M
Metal Ion 1	0	40.078	0
Metal Ion 2	0	0	0
Substance Molecular Weight	607.0292
Oxygen Balance (%) =	-284.67
Potentially Oxidising based on positive OB?	No

Applicant's summary and conclusion

Interpretation of results:

other: no oxidising properties

Remarks:

Migrated information

Conclusions:

Based on the information and review of the above substance, it is deemed not to be potentially oxidising, based on the chemical structure and oxygen balance

Executive summary:

The oxidising properties of the substance has been assessed by review of the functional groups of the chemical structure and oxygen balance. The substance is considered to contain no functional groups and an oxygen balance that would sustain oxidising properties. It is therefore predicted that the substance does not possess oxidising properties and it is therefore considered not scientically justified to conduct a full study.