4,4'-thiodiethylene hydrogen -2-octadecenylsuccinate

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Study period:

15th November 2016

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

results derived from a valid (Q)SAR model, but not (completely) falling into its applicability domain, with adequate and reliable documentation / justification

Justification for type of information:

QSAR prediction

Guideline:

other: REACH guidance on QSARs R.6.

Principles of method if other than guideline:

KOWWIN™ Program (v1.68) (excuted by EPI Suite in QSAR Toolbox 3.4.0.17). Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.

GLP compliance:

no

Remarks:

Not applicable to QSAR models

Type of method:

other: QSAR

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

The use of a QSAR model was used to clarify the partition coeffecient of the Substance and ensure that the value is reflects the major component for that Substance.

Log Kow values were estimated using KOWWIN (v1.68) computer program excuted by EPI Suite v4.10. The LogKow (KOWWIN) program estimates the log octanol/water partition coefficient (log P) of organic chemicals using an atom/fragment contribution method

Key result

Type:

log Pow

Partition coefficient:

> 10

Temp.:

25 °C

Remarks on result:

not measured/tested

Details on results:

EpiWin/KOWWIN (v1.68) computer program excuted by EPI Suite v4.10 was used to estimate Log Kow. The Substance is a high molecular weight, long chain hydrocarbon which exceeds the applicability domain of KOWWIN, therefore the the value estimated for log Pow should be considered with restrictions. Therefore as the appliacability domain of the models covers log Kow up to 10, although the estimate exceeds this and based on the uncertainty, the value should be given as a log Kow >10.

Conclusions:

EpiWin/KOWWIN (v1.68) computer program excuted by EPI Suite v4.10 was used to estimate Log Kow. The Substance is a high molecular weight, long chain hydrocarbon which exceeds the applicability domain of KOWWIN, therefore the the value estimated for log Pow should be considered with restrictions. Therefore as the appliacability domain of the models covers log Kow up to 10, although the estimate exceeds this and based on the uncertainty, the value should be given as a log Kow >10.

Executive summary:

The substance is considered to be a UVCB (Chemical Substances of Unknown or Variable Composition, Complex Reaction Products and Biological Materials). The complex nature and physical properties of the Substance resulted in 3 peaks in the Octanol/Water Partition Coefficient study. In this study HPLC-UV detection was used however it was noted that use of UV detection is limited to those components of UVCB materials with chromophoric functionality. The major component is considered to have no significant UV-Vis absorbing functionality. Other detectors may have provided a different set of responses, however, in the opinion of the Study Director, the experimental design and conditions presented in this study were deemed to be most appropriate for the estimation of Log POW for this test substance.

 

The complex nature and physical properties of the substance made it difficult to provide a suitable log Kow value. Consequently, QSAR was used to provide clarity and reflect the representative chemistry of the Substance model is a US EPA accepted QSAR method for organic chemicals properties assessment. EpiWin/KOWWIN (v1.68) computer program excuted by EPI Suite v4.10 was used to estimate Log Kow. The Substance is a high molecular weight, long chain hydrocarbon which exceeds the applicability domain of KOWWIN, therefore the  the value estimated for log Pow should be considered with restrictions. Therefore as the appliacability domain of the models covers log Kow up to 10, although the estimate exceeds this and based on the uncertainty, the value should be given as a log Kow >10.

Reference 2

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

January 25, 2016 - March 21, 2016

Reliability:

1 (reliable without restriction)

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)

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Batch Number: E00268-011-113/E00350-276
Sample Retest Date: March 26, 2017
Purity: 100%

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

> 6.5

Temp.:

40 °C

pH:

6

Details on results:

The three aliquots of the 100 mg/L EXP1504385 solution were sequentially injected. The EXP1504385 test substance reproducibly eluted as three peaks on the UV detector. The capacity factor (k) for each peak was calculated based on the corresponding retention times and the results for the three injections were averaged. The corresponding estimated mean Log POW for the three test substance peaks was calculated to be <1.00, 1.06, and >6.50, respectively. The calculated mean retention times, capacity factors, and mean n octanol/water partition coefficients for EXP1504385 are presented in Table 5.

Table 5

 

Logn-Octanol/Water Partition Coefficients (Log P_OW) Based on UV Data for EXP1504385

 

Sample Number (523C-207,218-)	Retention Time (minutes)	Mean () Standard Deviation (SD)^1	Capacity Factor (k)^1,2	Mean () Standard Deviation (SD)^1	Log k^1	POW^1	Log POW^1	Mean () Standard Deviation (SD)^1
12631 (Injection 1) (Peak 1) 12631 (Injection 2) (Peak 1) 12631 (Injection 3) (Peak 1)	0.793 0.792 0.793	= 0.793 SD = 0.00058	-0.465 -0.466 -0.465	= -0.465 SD = 0.00039	N/A N/A N/A	<10 <10 <10	<1.00 <1.00 <1.00	= <1.00 SD = N/A
12631 (Injection 1) (Peak 2) 12631 (Injection 2) (Peak 2) 12631 (Injection 3) (Peak 2)	1.844 1.843 1.843	= 1.843 SD = 0.00058	0.243 0.243 0.243	= 0.243 SD = 0.00039	-0.614 -0.615 -0.615	11.6 11.4 11.4	1.06 1.06 1.06	= 1.06 SD = 0.0023
12631 (Injection 1) (Peak 3) 12631 (Injection 2) (Peak 3) 12631 (Injection 3) (Peak 3)	24.789 24.791 24.792	= 24.791 SD = 0.0015	15.7 15.7 15.7	= 15.7 SD = 0.0010	1.20 1.20 1.20	>3,162,278 >3,162,278 >3,162,278	>6.50 >6.50 >6.50	= >6.50 SD = N/A
N/A = Not Applicable ^1  Values obtained utilizing Microsoft^®Excel 2010 in full precision mode. Manual calculations may differ slightly. ^2Capacity factor (k) is the sample retention time minus the mean column dead time (1.483 minutes for thiourea) divided by the mean column dead time.

 

Conclusions:

Under the chromatographic conditions specified, the Substance eluted as three discrete peaks, corresponding to mean estimated log POW values of <1.00, 1.06 and >6.50.

Executive summary:

The test was performedbased on procedures in the U.S. EPA Product Properties Test Guidelines, OPPTS 830.7570,Partition Coefficient (n-Octanol/Water), Estimation by Liquid Chromatography(1); OECD Guideline for Testing of Chemicals, 117,Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method(2); Official Journal of the European Communities No. L383. Method A.8: Partition Coefficient(3) and TSCA Title 40 of the Federal Code of Regulations, Part 796, Section 1570: Partition Coefficient (n-Octanol/Water) – Estimation by Liquid Chromatography(4).

Under the chromatographic conditions specified, EXP1504385 eluted as three discrete peaks. The mean log P_OWfor each of the peaks is presented in the following table:

 

Peak Number	Mean Log Pow
1	<1.00
2	1.06 ± 0.0023
3	>6.50

Description of key information

EpiWin/KOWWIN (v1.68) computer program excuted by EPI Suite v4.10 was used to estimate Log Kow. The Substance is a high molecular weight, long chain hydrocarbon which exceeds the applicability domain of KOWWIN, therefore the  the value estimated for log Pow should be considered with restrictions. Therefore as the appliacability domain of the models covers log Kow up to 10, although the estimate exceeds this and based on the uncertainty, the value should be given as a log Kow >10.

Key value for chemical safety assessment

Log Kow (Log Pow):

10

at the temperature of:

25 °C

Additional information

Initial attempts were made to experimentally determine the Partition Coefficient (Kow) for registration of the Substance. The Substance is considered to be a UVCB (Chemical Substances of Unknown or Variable Composition, Complex Reaction Products and Biological Materials). The complex nature and physical properties of the Substance resulted in 3 peaks in the Octanol/Water Partition Coefficient study. In this study HPLC-UV detection was used however it was noted that use of UV detection is limited to those components of UVCB materials with chromophoric functionality. The major component is considered to have no significant UV-Vis absorbing functionality. Other detectors may have provided a different set of responses, however, in the opinion of the Study Director, the experimental design and conditions presented in this study were deemed to be most appropriate for the estimation of Log Kow for this test substance.  

The complex nature and physical properties of the substance made it difficult to provide a suitable log Kow value. Consequently, a QSAR model was used to provide clarity and reflect the major component of the Substance. This was executed using KOWWIN (EpiSuite) in the QSAR Toolbox 3.4.0.17.