1,12-dodecanediyl bismethacrylate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2017-04-10 to 2017-07-20

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)

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

> 6.5

Temp.:

40 °C

pH:

6

RESULTS AND DISCUSSION

A total of seven reference substances were prepared and injected in duplicate (once at the beginning and once near the end of the HPLC sequence). The retention times for one of the reference substances, thiourea, was used to determine the analytical column dead time (t0) for use in calculating capacity factors (k) of the remaining reference substances and the test substance. The mean retention time of thiourea was 0.849 minutes.

Six additional reference substances were analyzed. The capacity factors of all the reference substances were calculated based upon their retention times. Calculated Log k values for the reference substances are presented in Table 4.

Table 4 Reference Standards Retention Times, Capacity Factors, and Log P_OWValues

 

Reference Standard	Concentration (mg/L)	Retention Time (minutes)	Capacity Factor (k)^1,2	log k^2	log POW^3
Thiourea	10.0	0.851 0.846	N/A	N/A	N/A
Acetanilide	20.0	0.951 0.951	0.121 0.121	-0.918 -0.918	1.00
2-Nitrophenol	10.0	1.148 1.142	0.353 0.346	-0.452 -0.461	1.80
Toluene	50.0	1.822 1.820	1.147 1.145	0.0597 0.0588	2.70
Naphthalene	5.00	2.176 2.171	1.565 1.559	0.194 0.193	3.60
Fluoranthene	5.02	5.526 5.520	5.513 5.506	0.741 0.741	5.10
4’-DDT	50.0	9.886 9.863	10.651 10.624	1.027 1.026	6.50
^1  Capacity factor (k) is the standard retention time minus the mean column dead time (0.849 minutes for thiourea) divided by the mean column dead time. ^2  Values obtained utilizing Microsoft® Excel 2010 in full precision mode. Manual calculations may differ slightly. ^3Log POWvalues are based on literature values provided in OECD Guideline 117.

 

Before the initial injection of the reference standards, an injection of a reagent blank solution (75%:25% MeOH: H2O, v/v) showed that the reagents used were free of any contaminants and confirmed the peak retention assignments for the reference substances.

The three 0.100 mg a.i./mL test substance solutions were sequentially injected. The test substance eluted as one distinct peak on the UV detector. A fourth test substance solution at 0.500 mg a.i./mL was subsequently injected to verify that the peak was correctly attributed to the test substance. Only peaks that had an area count of greater than 5% of the total area of the test substance peaks were included in the Log POW calculations. The capacity factor (k) was calculated based on the retention times and the results for the three injections were averaged. Because the retention time was greater than the retention time of the highest Log POW standard, the corresponding Log POW value for the test substance was determined to be >6.50. The calculated mean retention time, capacity factor, and mean n-octanol/water partition coefficient for the test substance are presented in Table 5.

Table 5 Logn-Octanol/Water Partition Coefficients (Log P_OW) Based on UV Data for the Test Substance

	Sample Number (524C-143-)	Retention Time (minutes)	Mean () Standard Deviation (SD)^1	Log POW^1		Mean () Standard Deviation (SD)^1
	1 2 3	22.381 22.379 22.376	= 22.379 SD = 0.0025	>6.50 >6.50 >6.50		= >6.50 SD = N/A
^1Values obtained utilizing Microsoft® Excel 2010 in full precision mode. Manual calculations may differ slightly.

 

Conclusions:

CONCLUSIONS
Under the chromatographic conditions specified, the test substance eluted as one peak. The corresponding mean n-octanol/water partition coefficient (Log POW) for the test substance was >6.50.

Executive summary:

Under the chromatographic conditions specified, the test substance eluted as one peak on the ultraviolet (UV) detector. The

corresponding Log POW for the test substance was >6.50.

Description of key information

The octanol/water partition coefficient of the test item was determined in an experimental study performed in accordance with the following test guidelines: OECD 117, OPPTS 830.7570, Official Journal of the European Communities No. L383 Method A.8: Partition Coefficient and TSCA Title 40 of the Federal Code of Regulations, Part 796, Section 1570: Partition Coefficient (n-Octanol/Water) - Estimation by Liquid Chromatography, and GLP requirements.

Under the chromatographic conditions specified, the test substance eluted as one peak. The corresponding mean n-octanol/water partition coefficient (Log POW) for the test substance was >6.50.

Key value for chemical safety assessment

Log Kow (Log Pow):

6.5

at the temperature of:

40 °C