Isotridecyl 3,5,5-trimethylhexanoate

Flammability

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

substances / mixtures which in contact with water emit flammable gases

Type of information:

experimental study

Adequacy of study:

key study

Study period:

12/4/2017 to 3/1/2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.12 (Flammability (Contact with Water))

Version / remarks:

2008

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Specific details on test material used for the study:

The test substance, Isotridecyl 3,5,5-Trimethylhexanoate was allocated the code ESTS 67/17
for reference throughout the study.

Name: Isotridecyl 3,5,5-Trimethylhexanoate
CAS number: 59231-37-7
EC number: 261-675-7
Physical state: Clear colourless liquid
Sponsor lot number: P7639
Purity: Assumed to be 100%*
Molecular weight: 340.59
Arrival date: 1 March 2017
Expiry date: 1 December 2018
Storage conditions: Room temperature (15 to 30°C)

* No supporting information supplied.
Analytical Procedure
The procedure, SMV (PC) 3201859-01V, for determining the content of Isotridecyl 3,5,5Trimethylhexanoate in double-distilled water was developed in this study. The method used was Gas chromatography (GC) with flame ionisation detection (FID). A summary of the analytical procedure is shown in Appendix 2.
The method was assessed against the criteria detailed in the following sections:
Specificity
Blank solutions were prepared and run with the rest of the validation samples, to assess freedom from any interfering (co-chromatographic) peaks.
Sensitivity
The limit of quantification (LOQ) was described as the lowest fortification level where acceptable precision and accuracy data were obtained.
Linearity
The analytical calibration covered a range appropriate for the anticipated concentration of Isotridecyl 3,5,5-Trimethylhexanoate in double-distilled water. The linearity of detector response for standard solutions over the concentration range (minimum of five different concentrations) was determined by least squares linear regression with a 1/x weighting.
Accuracy and Precision (Repeatability)
For procedure SMV (PC) 3201859-01V, the accuracy and precision of the analysis was determined by analysis of five replicates of prepared sample solutions. The sample solutions were prepared at the following concentrations 1, 10 and 100 µg/mL by spiking into double-distilled water from a stock solution of Isotridecyl 3,5,5-Trimethylhexanoate in acetone. The solutions were super saturated with sodium chloride (0.4 g/mL) and then extracted with hexane, centrifuged a speed setting of 2500 rpm for 5 minutes and the hexane layer analysed. The volume of hexane chosen was such that the concentration was within the calibration line.
Acceptance criteria (SANCO/3029/99 rev. 4.) Accuracy (recovery)
The mean recovery values should be within 70 to 110% (ideally with the mean in the range 80 to 100%).
A suitable test for outliers may be applied to the accuracy data, for example the Grubbs or Dixons Tests.
Precision (repeatability)
The precision percent relative standard deviation (%RSD) should be ≤ 20%.

Key result

Test procedure:

step 1

step 2

step 3

step 4

Max. rate of gas release:

0 L/kg min

Identity of evolved gas:

not applicable as no gas evolved

Remarks on result:

no reaction with water observed

No ignition was observed and no gas was given off on tests 1, 2 and 3.

For tests 1 and 2 droplets of test substance formed on the surface of the water. For test 3 water droplets formed at the bottom of the vessel.

There was no gas evolved and no ignition occurred on Test 4.The test substance and the water formed separate layers in the test flask.

Therefore Isotridecyl 3,5,5-Trimethylhexanoate was not considered flammable in contact with water.

Interpretation of results:

not classified based on GHS criteria

Conclusions:

The test material was found to be non-flammable in contact with water and did not emit flammable gases in contact with water under the conditions of the test.

Executive summary:

In this guideline (EU A.12) study, conducted with GLP certification, the test material was found to be non-flammable in contact with water and did not emit flammable gases in contact with water under the conditions of the test.

Reference 2

Endpoint:

pyrophoric liquids

Type of information:

experimental study

Adequacy of study:

key study

Study period:

12 April 2017 to 3 January 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.13 (Pyrophoric Properties of Solids and Liquids)

Version / remarks:

2008

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Specific details on test material used for the study:

The test substance, Isotridecyl 3,5,5-Trimethylhexanoate was allocated the code ESTS 67/17
for reference throughout the study.

Name: Isotridecyl 3,5,5-Trimethylhexanoate
CAS number: 59231-37-7
EC number: 261-675-7
Physical state: Clear colourless liquid
Sponsor lot number: P7639
Purity: Assumed to be 100%*
Molecular weight: 340.59
Arrival date: 1 March 2017
Expiry date: 1 December 2018
Storage conditions: Room temperature (15 to 30°C)

* No supporting information supplied.
Analytical Procedure
The procedure, SMV (PC) 3201859-01V, for determining the content of Isotridecyl 3,5,5Trimethylhexanoate in double-distilled water was developed in this study. The method used was Gas chromatography (GC) with flame ionisation detection (FID). A summary of the analytical procedure is shown in Appendix 2.
The method was assessed against the criteria detailed in the following sections:
Specificity
Blank solutions were prepared and run with the rest of the validation samples, to assess freedom from any interfering (co-chromatographic) peaks.
Sensitivity
The limit of quantification (LOQ) was described as the lowest fortification level where acceptable precision and accuracy data were obtained.
Linearity
The analytical calibration covered a range appropriate for the anticipated concentration of Isotridecyl 3,5,5-Trimethylhexanoate in double-distilled water. The linearity of detector response for standard solutions over the concentration range (minimum of five different concentrations) was determined by least squares linear regression with a 1/x weighting.
Accuracy and Precision (Repeatability)
For procedure SMV (PC) 3201859-01V, the accuracy and precision of the analysis was determined by analysis of five replicates of prepared sample solutions. The sample solutions were prepared at the following concentrations 1, 10 and 100 µg/mL by spiking into double-distilled water from a stock solution of Isotridecyl 3,5,5-Trimethylhexanoate in acetone. The solutions were super saturated with sodium chloride (0.4 g/mL) and then extracted with hexane, centrifuged a speed setting of 2500 rpm for 5 minutes and the hexane layer analysed. The volume of hexane chosen was such that the concentration was within the calibration line.
Acceptance criteria (SANCO/3029/99 rev. 4.) Accuracy (recovery)
The mean recovery values should be within 70 to 110% (ideally with the mean in the range 80 to 100%).
A suitable test for outliers may be applied to the accuracy data, for example the Grubbs or Dixons Tests.
Precision (repeatability)
The precision percent relative standard deviation (%RSD) should be ≤ 20%.

Key result

Test procedure:

effect on filter paper

Remarks on result:

no charring

No ignition or charring of the filter paper was observed.

Interpretation of results:

not classified based on GHS criteria

Conclusions:

No ignition or charring of the filter paper was observed.

Executive summary:

This test determines whether a substance will ignite spontaneously after coming in contact with air for a short period of time at room temperature. The guideline followed was Regulation (EC) No. 440/2008 method A13.

No ignition or charring of the filter paper was observed.

Reference 3

Endpoint:

flammable liquids: obsolete as covered by section 'Flash point'

Data waiving:

study technically not feasible

Justification for data waiving:

the study does not need to be conducted because the substance is a liquid

Description of key information

Study conducted to recognised testing guidelines with GLP certification.

Key value for chemical safety assessment

Flammability:

not classified