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Administrative data

Endpoint:
oxidising solids
Type of information:
other: Expert Judgement
Adequacy of study:
weight of evidence
Study period:
2018
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Considering the structural environment of oxygen in the molecule and the calculated oxygen balance, it can be concluded, beyond reasonable doubt, that Hexadecyl trimethyl ammonium-p-toluene sulfonate (CAS 138-32-9) is unlikely to be an oxidizer and will be incapable of reacting exothermically with combustible materials. It need not be tested experimentally for oxidizing properties.

In order to establish if the electronegative atoms that are present, constitute a high proportion of the molecule, the oxygen balance can be calculated.
The oxygen balance of a compound is the difference between the oxygen content of the compound and that required to oxidize fully the carbon, hydrogen and other oxidizable elements to carbon dioxide, water, etc.

Data source

Reference
Reference Type:
other: Expert Judgement
Title:
Unnamed
Year:
2018
Report date:
2018

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
Expert judgment and calculation.
GLP compliance:
no

Test material

1
Chemical structure
Reference substance name:
Hexadecyltrimethylammonium toluene-p-sulphonate
EC Number:
205-324-8
EC Name:
Hexadecyltrimethylammonium toluene-p-sulphonate
Cas Number:
138-32-9
Molecular formula:
C19H42N.C7H7O3S
IUPAC Name:
N,N,N-trimethylhexadecan-1-aminium 4-methylbenzenesulfonate
Test material form:
solid: particulate/powder

Results and discussion

Test results (Oxidising solids)
Sample tested:
other: no sample tested
Parameter:
other: Expert judgement and calculation
Remarks on result:
not measured/tested
Remarks:
Expert Judgement

Any other information on results incl. tables

The oxygen balance (OB) of an organic compound is a guide to its propensity to decompose, deflagrate or detonate using only the oxygen contained in the molecule.

It has been defined by Lothrop and Handrick(1949) and will be calculated as:

OB = -1600 (2x + y/2 - z)/M

Where for an organic compound CxHyOz + (x+y/4 - z/2) O2
x CO2 + y/2 H2O and M is the molecular weight.

The molecular formula for Hexadecyl trimethyl ammonium-p-toluene sulfonate (CAS 138-32-9) is C26H49NO3S

The molecular weight is 455.74

The oxygen balance value is: -258 %

If a substance has an OB>-200 it should be treated as a potential high risk. In this case the oxygen balance is more negative than -200%.

Top of Form

#

Atom

Molar Mass (MM)

Subtotal Mass

Subtotal Mass

(g/mol)

(%)

(g/mol)

26

C

12.01

68.52

312.28

49

H

1.01

10.84

49.39

1

N

14.01

3.07

14.01

3

O

16.00

10.53

48.00

1

S

32.06

7.04

32.06

Bottom of Form

Applicant's summary and conclusion

Interpretation of results:
GHS criteria not met
Conclusions:
Considering the structural environment of oxygen in the molecule and the calculated oxygen balance, it can be concluded, beyond reasonable doubt, that Hexadecyl trimethyl ammonium-p-toluene sulfonate (CAS 138-32-9) is unlikely to be an oxidizer and will be incapable of reacting exothermically with combustible materials. It need not be tested experimentally for oxidizing properties.