Reaction mass of 7539-04-0 and pentaerythritol tetrakis(3-mercaptopropionate) and 2-{3-(3-mercaptopropionyl)thiopropionyl}oxymethyl-2-(3-mercaptopropionyl)oxymethyl-1,3-propanediyl bis(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:

From 01 July 2015 to 26 July 2016.

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

2008

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

2004

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)

Version / remarks:

1996

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

other: Ultra performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

3.3

Temp.:

20 °C

pH:

6

Remarks on result:

other: Peak area: 7.9%.

Type:

log Pow

Partition coefficient:

2.7

Temp.:

20 °C

pH:

6

Remarks on result:

other: Peak area: 66%.

Type:

log Pow

Partition coefficient:

2.2

Temp.:

20 °C

pH:

6

Remarks on result:

other: Peak area: 3.0%.

Type:

log Pow

Partition coefficient:

1.6

Temp.:

20 °C

pH:

6

Remarks on result:

other: Peak area: 23%.

Details on results:

The chromatogram of the test substance solution (500 mg/L) showed four substance peaks with areas ranging from 3.0% to 66%.

Table: Results Partition coefficient n-octanol-water (HPLC-method)

 

Substance	tr,1 [min]	tr,2 [min]	mean tr	log Pow	Pow	Peak area %
Formamide (t0)	0.563	0.564	0.564
2-Butanone	0.660	0.658		0.3
Nitrobenzene	0.906	0.902		1.9
Bromobenzene	1.501	1.497		3.0
Biphenyl	2.499	2.494		4.0
Dibenzyl	4.134	4.118		4.8
4,4’-DDT	10.737	10.740		6.5
Substance Peak1	0.844	0.843	0.844	1.6	3.8E01	23
Substance Peak2	1.028	1.027	1.028	2.2	1.8E02	3.0
Substance Peak3	1.202	1.201	1.202	2.7	4.6E02	66
Substance Peak4	1.587	1.586	1.587	3.3	1.9E03	7.9

Note: Log Pow values for the reference substances are mentioned in OECD TG 117.

Conclusions:

A log Pow range of 1.6-3.3 was determined for the substance PEMP product.

Executive summary:

A log Pow range of 1.6-3.3 was determined for the substance PEMP product. The log Pow was determined using the HPLC method in a GLP study according to EC A.8, OECD 117 and OPPTS 830.7570. The mobile phase was 75/25 (v/v) methanol/buffer pH 6 and the wavelength of detection 210 nm. Duplicate measurements were performed. Both chromatograms of the test substance solution (500 mg/L) showed four substance peaks with areas ranging from 3.0% to 66%. The log Pow value for the peaks with areas of 66%, 23%, 7.9% and 3.0% was determined to be 2.7, 1.6, 3.3 and 2.2, resp.

Description of key information

Log Pow range: 1.6-3.3 (EC A.8, OECD 117 and OPPTS 830.7570: HPLC method).

Key value for chemical safety assessment

Log Kow (Log Pow):

3.3

at the temperature of:

20 °C

Additional information

The chromatogram of the test substance solution (500 mg/L) showed four substance peaks with areas ranging from 3.0% to 66%.

The maximum value of the log Pow range was chosen as the key value for CSA (worst-case approach).