Pentaerythritol tetrakis(3-mercaptopropionate)

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2007.06.16-2007.06.27

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

GLP compliance:

yes (incl. QA statement)

Remarks:

The Department of Health of the Government of the United Kingdom

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Type:

log Pow

Partition coefficient:

ca. 3.03

Temp.:

30 °C

pH:

ca. 7

Remarks on result:

other: for main component 73.6% normated peak area

Type:

log Pow

Partition coefficient:

ca. 2.8

Temp.:

30 °C

pH:

ca. 7

Remarks on result:

other: average weighted mean logkow for all test-substance HPLC detected was calculated

Details on results:

The determination was performed at an approximately neutral pH to obtain the test material components in a molecular form, the dissociation constants of thiol groups being typically ≥10.
The percentage area normalisation data for the two injections of the test material sample solution are shown in the Table 1. From compositional information supplied by the Sponsor, peak number 10 has been attributed to the main component of the test material, pentaerythritol tetra(3-mercaptopropionate).
The partition coefficient of the test material has been determined to be less than 2.00 to 2.21x104, log10 Pow<0.3 to 4.34. The peak attributed to the pentaerythritol tetra(3-mercaptopropionate) content o the test material resulted in a partition coefficient value of 1.06x103, log10 Pow 3.03. The determination was performed using a mobile phase pH of 7.0 and maintaining the HPLC column of 30 °C.

The retention times, capacity factors, log₁₀P_ow values determined for the sample are shown in the Table 1.

Table 1:

Peak number	Injection	Retention time (mins)	Mean peak area percentage normalisation (%)	Capacity factor (k)	log10K	Log10Pow	Mean log10Pow
1	1	1.168	0.990	-0.252	-	<0.3	<0.3
	2	1.163		-0.255	-	<0.3
2	1	2.080	1.29	0.332	-0.478	<0.3	<0.3
	2	2.078		0.331	-0.480	<0.3
3	1	2.327	0.295	0.491	-0.309	<0.3	<0.3
	2	2.344		0.502	-0.300	<0.3
4	1	2.622	0.167	0.680	-0.168	0.563	0.566
	2	2.626		0.682	-0.166	0.569
5	1	3.530	12.7	1.261	0.101	1.45	1.45
	2	3.525		1.258	0.0997	1.45
6	1	4.443	0.248	1.846	0.266	2.00	2.00
	2	4.424		1.834	0.263	1.99
7	1	4.843	0.827	2.102	0.323	2.19	2.19
	2	4.838		2.099	0.322	2.19
8	1	6.248	0.315	3.003	0.477	2.70	2.70
	2	6.224		2.987	0.475	2.70
9	1	6.634	0.714	3.250	0.512	2.82	2.82
	2	6.627		3.245	0.511	2.82
10	1	7.423	73.6	3.755	0.575	3.03	3.03
	2	7.417		3.751	0.574	3.02
11	1	8.319	0.213	4.329	0.636	3.23	3.23
	2	8.312		4.325	0.636	3.23
12	1	10.296	2.25	5.596	0.748	3.60	3.60
	2	10.303		5.600	0.748	3.60
13	1	10.902	6.06	5.984	0.777	3.70	3.70
	2	10.896		5.980	0.777	3.70
14	1	16.194	0.307	9.374	0.972	4.34	4.34
	2	16.184		9.368	0.972	4.34

Conclusions:

The octanol-water partition coefficient of the test material THIOCURE PETMP has been determined to be less than 2.00 to 2.21x104, log10Pow<0.3 to 4.34. The peak attributed to pentaerythritol tetra(3-mercaptopropionate) content of the test material resulted in a value 1.06x103, log10Pow=3.03. The determination was performed using a mobile phase pH of 7.0, and maintaining the HPLC column at a temperature 30 °C.
After test finalisation data was re-evaluated and an average weighted mean logKow for all peaks detected was calculated.
For the test substance, the average weighted mean logKow is 2.80.

Executive summary:

The test material THIOCURE PETMP has been determined to have the octanol-water partition coefficient less than 2.00 to 2.21x10⁴, log₁₀P_ow<0.3 to 4.34. The peak attributed to pentaerythritol tetra(3-mercaptopropionate) content of the test material resulted in a value 1.06x10³, log₁₀P_ow=3.03 (with a mobile phase pH of 7.0), by using the HPLC Method, Method A8 of Commission Directive 92/69/EEC (which constitutes Annex V of Council Directive 67/548/EEC) and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

After test finalisation data was re-evaluated and an average weighted mean logKow for all peaks detected was calculated.

For the test substance, the average weighted mean logKow is 2.80.

Description of key information

Octanol-water partition coefficient log Pow 2.80 (weighted mean with single values in the range <0.3 to 4.34)
O'Connor, B. J. (2007)

Key value for chemical safety assessment

Log Kow (Log Pow):

2.8

at the temperature of:

30 °C

Additional information

In the experimental laboratory study the octanol-water partition coefficient of the test material THIOCURE PETMP has been determined to be less than 2.00 to 2.21x10⁴, log₁₀P_ow<0.3 to 4.34. The peak attributed to pentaerythritol tetra(3-mercaptopropionate) content of the test material resulted in a value 1.06x10³, log₁₀P_ow=3.03 (with a mobile phase pH of 7.0). The studies were performed by using the HPLC Method, Method A8 of Commission Directive 92/69/EEC (which constitutes Annex V of Council Directive 67/548/EEC) and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

After test finalisation data was re-evaluated and an average weighted mean logKow for all peaks detected was calculated.

For the test substance, the average weighted mean logKow is 2.80.