Isotridecyl 3,5,5-trimethylhexanoate

Surface tension

Administrative data

Endpoint:

surface tension

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

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

OECD Guideline 115 (Surface Tension of Aqueous Solutions)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

ring method

Test material

Test material information

1

Reference substance name:

Isotridecyl 3,5,5-trimethylhexanoate

EC Number:

261-675-7

EC Name:

Isotridecyl 3,5,5-trimethylhexanoate

Cas Number:

59231-37-7

Molecular formula:

C22H44O2

IUPAC Name:

isotridecyl 3,5,5-trimethylhexanoate

Test material form:

liquid

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%.

Results and discussion

Surface tension

Key result

Remarks on result:

not determinable

Any other information on results incl. tables

No definitive test was performed because the water solubility could not be determined and further water solubility testing involved vigorous mixing therefore producing no useable samples.

A part of the slow stir test an abbreviated test was performed, consisting of three determinations at 20°C. The mean surface tension of double-distilled water was found to be 73 mN/m, the control was 73 mN/m and a sample from Vessel 1 (diluted to 90% with double-distilled water) from the slow stir test was 72.5 mN/m. This would suggest that Isotridecyl 3,5,5-Trimethylhexanoate was not present in the water solubility sample.

Applicant's summary and conclusion

Conclusions:

Surface tension OECD 115 Not technically possible
No definitive test was performed because the water solubility could not be determined and further water solubility testing involved vigorous mixing therefore producing no useable samples.
A part of the slow stir test an abbreviated test was performed, consisting of three determinations at 20°C. The mean surface tension of double-distilled water was found to be 73 mN/m, the control was 73 mN/m and a sample from Vessel 1 (diluted to 90% with double-distilled water) from the slow stir test was 72.5 mN/m. This would suggest that Isotridecyl 3,5,5-Trimethylhexanoate was not present in the water solubility sample.

Executive summary:

Surface tension OECD 115 Not technically possible.

No definitive test was performed because the water solubility could not be determined and further water solubility testing involved vigorous mixing therefore producing no useable samples.

A part of the slow stir test an abbreviated test was performed, consisting of three determinations at 20°C. The mean surface tension of double-distilled water was found to be 73 mN/m, the control was 73 mN/m and a sample from Vessel 1 (diluted to 90% with double-distilled water) from the slow stir test was 72.5 mN/m. This would suggest that Isotridecyl 3,5,5-Trimethylhexanoate was not present in the water solubility sample.