3-(heptyloxy)propane-1,2-diol

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

20 April 2020 - 23 April 2020

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to other study

Reference

Endpoint:

water solubility

Remarks:

(critical micelle concentration)

Type of information:

experimental study

Adequacy of study:

key study

Study period:

31 March 2020 - 12 May 2020

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

test procedure in accordance with generally accepted scientific standards and described in sufficient detail

Qualifier:

according to guideline

Guideline:

other: ISO 4311 'Anionic and non-ionic surface active agents — Determination of the critical micellization concentration — Method by measuring surface tension with a plate, stirrup or ring'

Version / remarks:

1979

Deviations:

no

Qualifier:

according to guideline

Guideline:

other: EC A.5 'Surface Tension'

Version / remarks:

2008

Deviations:

no

Qualifier:

according to guideline

Guideline:

other: OECD 115 'Surface Tension of Aqueous Solutions'

Version / remarks:

1995

Deviations:

no

Principles of method if other than guideline:

The Critical Micelle Concentration (CMC) was determined by measuring the surface tension of test item solutions at different test item concentrations. For surface active substances which form micelles in solution, the surface tension decreases with increasing concentration until the CMC is reached. At concentrations above the CMC, the surface tension remains constant.

GLP compliance:

yes

Type of method:

other: Surface tension measurements using the OECD harmonized ring method.

Key result

Water solubility:

3 552 mg/L

Temp.:

20 °C

Remarks on result:

other: critical micelle concentration

Table: Surface tension of substance solutions at different concentrations

Sample	Concentration C [mg/L]	Log C	Surface tension [mN/m]
1	200.67	2.3	56.32
2	500.00	2.7	46.60
3	2031.1	3.3	30.53
4	5987.5	3.8	24.41
5	7996.7	3.9	24.40
6	15042	4.2	24.40

Five measurements were performed for each test concentration until equilibrium was reached (results for each measurement are in the study report).

Conclusions:

The critical micelle concentration of the substance was determined to be 3552 mg/L.

Executive summary:

The critical micelle concentration (CMC) of the substance was determined by measuring the surface tension of solutions at six different substance concentrations according to a method based on ISO 4311.

The surface tension measurements were performed according to the OECD harmonized ring method (according to EC A.5 and OECD 115). The measured surface tensions were plotted against the lograithms of the concentrations.Trendline y1 was obtained from the data of concentrations 200.67, 500.00 and 2031.1 mg/L. Trendline y2 was obtained from the mean surface tension of the filtered test solutions at nominal test item concentrations of 5987.5, 7996.7 and 15042 mg/L. The log C at the intersection of both lines is regarded as the log CMC and was calculated to be 3.55. From this the critical micelle concentration (CMC) of the substance was calculated to be 3552 mg/L.

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Reference

Endpoint:

surface tension

Type of information:

experimental study

Adequacy of study:

key study

Study period:

31 March 2020 – 12 May 2020

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.5 (Surface Tension)

Version / remarks:

2016

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 115 (Surface Tension of Aqueous Solutions)

Version / remarks:

1995

Deviations:

no

GLP compliance:

yes

Type of method:

OECD harmonised ring method

Specific details on test material used for the study:

critical micelle concentration: 3552 mg/L

Key result

Surface tension:

36.04 mN/m

Temp.:

20 °C

Conc.:

1 g/L

Table: Surface tension measurements

Measurement	Time passed after measurement start [seconds]	Surface tension (mN/m)
		individual σ multiplied by Harkins-Jordan corrected value	mean σ
1	35.35	36.25	36.04
2	59.16	36.12
3	83.06	35.97
4	106.40	35.95
5	129.09	35.94

Conclusions:

The surface tension of an aqueous substance solution at 1 g/L was determined to be 36.04 mN/m (at 20°C).

Executive summary:

The OECD harmonized ring method was used in a GLP study based on EC A.5 and OECD 115. The surface tension of an aqueous substance solution at 1 g/L was determined to be 36.04 mN/m (at 20°C). According to EC A.5 the substance is surface active.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2020

Report date:

2020

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

2008

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Version / remarks:

1995

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Version / remarks:

1996

Deviations:

no

GLP compliance:

yes

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

3-(heptyloxy)propane-1,2-diol

Cas Number:

10305-39-2

Molecular formula:

C10H22O3

IUPAC Name:

3-(heptyloxy)propane-1,2-diol

Test material form:

liquid

Details on test material:

Physical Description: Clear slightly yellow liquid
Storage Conditions: At room temperature protected from light
Stability at higher temperatures: Yes, maximum temperature: 90°C, maximum duration: 120 minutes

Specific details on test material used for the study:

The substance is surface active.

Results and discussion

Partition coefficient

Partition coefficient 1

Key result

Type:

log Pow

Partition coefficient:

> 2.5

Temp.:

20 °C

Remarks on result:

other: neutral pH

Partition coefficient 2

Type:

Pow

Partition coefficient:

> 282

Temp.:

20 °C

Remarks on result:

other: neutral pH

Applicant's summary and conclusion

Conclusions:

The Pow of the substance at 20°C and neutral pH was estimated to be >282 (log Pow > 2.5).

Executive summary:

Because the substance is surface active both the HPLC method and the shake-flask method are not applicable. The log Pow of the substance was therefore estimated from the ratio n-octanol solubility and critical micelle concentration. GLP study according to EC A.8, OECD 107 and OPPTS 830.7550. The Pow of the substance at 20°C and neutral pH was estimated to be >282 (log Pow > 2.5).