Reaction product of 3,5,5-trimethyl-hexanoic acid and 2-methylpropanoic acid and pentaerythritol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

15 July 2011 - 09 February 2012

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

Study conducted in accordance with International guidelines and GLP. All guideline validity criteria were met.

Qualifier:

according to guideline

Guideline:

OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)

Version / remarks:

13 April 2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

Version / remarks:

Commission Regulation (EC) No 440/2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH).

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Specific details on test material used for the study:

RADIOLABELLING INFORMATION (if applicable)
- Radiochemical purity: N/A
- Specific activity: N/A
- Locations of the label: N/A
- Expiration date of radiochemical substance: N/A

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Room temperature in the dark and under nitrogen.
- Stability under test conditions: Assumed stable.
- Solubility and stability of the test substance in the solvent/vehicle: N/A, applied as supplied.
- Reactivity of the test substance with the solvent/vehicle of the cell culture medium: N/A

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing: N/A
- Preliminary purification step (if any): N/A
- Final dilution of a dissolved solid, stock liquid or gel: N/A
- Final preparation of a solid: N/A

FORM AS APPLIED IN THE TEST (if different from that of starting material): Applied as supplied.

TYPE OF BIOCIDE/PESTICIDE FORMULATION (if applicable): N/A

OTHER SPECIFICS: No

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

>= 4.9

Temp.:

25 °C

pH:

ca. 7

Details on results:

One component of Tetraesters of pentaerythritol with 2- methylpropanoic acid and 3,5,5-trimethyl-hexanoic acid had a retention time within the range of the reference standards and was determined to have a log10Pow value of 4.9. The other components had a retention time greater than DDT, indicating log10Pow values of greater than 6.2.

 Table 1       HPLC determination of log₁₀P_owfor Tetraesters of pentaerythritol with 2- methylpropanoic acid and 3,5,5-trimethyl-hexanoic acid

 

Sample	Component	Retention time (mins)	k	log10k	log10Pow
Standard mix	Acetanilide	0.593	0.156	-0.807	1.0
	Nitrobenzene	0.755	0.472	-0.326	1.9
	Ethylbenzoate	0.904	0.762	-0.118	2.6
	Bromobenzene	1.017	0.982	-0.008	3.0
	Benzylbenzoate	1.117	1.177	0.071	4.0
	DDT	2.868	4.591	0.662	6.2
Sample A	Test item	1.825	2.544	0.405	4.9
Sample B	Test item	1.824	2.549	0.406	4.9
Standard mix	Acetanilide	0.597	0.157	-0.804	1.0
	Nitrobenzene	0.759	0.471	-0.327	1.9
	Ethylbenzoate	0.909	0.762	-0.118	2.6
	Bromobenzene	1.022	0.981	-0.008	3.0
	Benzylbenzoate	1.123	1.176	0.071	4.0
	DDT	2.880	4.581	0.661	6.2

Linear regression (based on mean of standard mix run A & B): log₁₀P_ow= 3.66 log₁₀k + 3.44

Conclusions:

The components of Tetraesters of pentaerythritol with 2- methylpropanoic acid and 3,5,5-trimethyl-hexanoic acid were found to have log10Pow values of greater than or equal to 4.9.

Executive summary:

OECD 117 (2012) - In order to correlate the measured capacity factor (k) of the test material with its P_ow, six reference materials were selected from a list of recommended compounds. These reference compounds were selected to have log₁₀P_ow values between 1.0 and 6.2. An internal standard (formamide) with no retention on the HPLC column was used to determine the deadtime of the HPLC system.

 

A solution of Tetraesters of pentaerythritol with 2-methylpropanoic acid and 3,5,5-trimethyl-hexanoic acid (approximately 1910 mg/l in HPLC mobile phase, and also containing internal deadtime standard at the same concentration as in the reference mixture) was prepared and chromatographed in duplicate, bracketed by samples of the reference mixture, using HPLC.

 

The partition coefficient was deduced from the capacity factor, k, given by;

 

k = (t_r-t₀) / t₀

 

where; t_r is the measured retention time of sample or reference and t_o is the retention time of the internal deadtime standard.

 

A calibration plot of log₁₀k versus log₁₀P_ow was constructed for the reference standards. The logarithms of the capacity factors for the test substance were then calculated and log₁₀P_ow values determined by interpolation, where appropriate.

 

One component of Tetraesters of pentaerythritol with 2-methylpropanoic acid and 3,5,5-trimethyl-hexanoic acid had a retention time within the range of the reference standards and was determined to have a log₁₀P_ow value of 4.9. The other components had a retention time greater than DDT, indicating log₁₀P_ow values of greater than 6.2.

 

In summary, the components of Tetraesters of pentaerythritol with 2-methylpropanoic acid and 3,5,5-trimethyl-hexanoic acid were found to have log₁₀P_ow values of greater than or equal to 4.9.

Description of key information

Partition coefficient = LogP_ow ≥4.9; OECD 117; Sydney, P. (2012)

Key value for chemical safety assessment

Log Kow (Log Pow):

4.9

at the temperature of:

20 °C

Additional information

OECD 117 (2012) - In order to correlate the measured capacity factor (k) of the test material with its P_ow, six reference materials were selected from a list of recommended compounds. These reference compounds were selected to have log₁₀P_ow values between 1.0 and 6.2. An internal standard (formamide) with no retention on the HPLC column was used to determine the deadtime of the HPLC system.

 

A solution of Tetraesters of pentaerythritol with 2-methylpropanoic acid and 3,5,5-trimethyl-hexanoic acid (approximately 1910 mg/l in HPLC mobile phase, and also containing internal deadtime standard at the same concentration as in the reference mixture) was prepared and chromatographed in duplicate, bracketed by samples of the reference mixture, using HPLC.

 

The partition coefficient was deduced from the capacity factor, k, given by;

 

k = (t_r-t₀) / t₀

 

where; t_ris the measured retention time of sample or reference and t_o is the retention time of the internal deadtime standard.

 

A calibration plot of log₁₀k versus log₁₀P_ow was constructed for the reference standards. The logarithms of the capacity factors for the test substance were then calculated and log₁₀P_ow values determined by interpolation, where appropriate.

 

One component of Tetraesters of pentaerythritol with 2-methylpropanoic acid and 3,5,5-trimethyl-hexanoic acid had a retention time within the range of the reference standards and was determined to have a log₁₀P_ow value of 4.9. The other components had a retention time greater than DDT, indicating log₁₀P_ow values of greater than 6.2.

 

In summary, the components of Tetraesters of pentaerythritol with 2-methylpropanoic acid and 3,5,5-trimethyl-hexanoic acid were found to have log₁₀P_ow values of greater than or equal to 4.9.