4-[(4-{[4-({5-[2-(acryloyloxy) ethoxy]-5-oxoalkanoyl}oxy) benzoyl]oxy}-2-methylaroxy)carbonyl] aryl 2-(acryloyloxy) ethyl alkandioate

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

22 September 2017 - 03 October 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

2004

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

other: EU method A.24: Partition Coefficient (n-octanol/water), High Performance Liquid Chromatography (HPLC) Method.

Version / remarks:

2016

Deviations:

no

Test guideline 3

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

Test material

Test material information

Constituent 1

Test material form:

solid: particulate/powder

Details on test material:

- Physical appearance: white powder with lumps
- Test item storage: at room temperature protected from light

Results and discussion

Partition coefficient

Key result

Type:

log Pow

Partition coefficient:

5.1

Temp.:

20 °C

Remarks on result:

other: main constituent; tr= 6.03 min., peak area = 96%; unbuffered mobile phase

Details on results:

- Retention times of reference substances used for calibration: see table below
- Details of fitted regression line: log k' = 0.479 x log Pow – 1.466 (r = 0.96, n=14)
- Graph of regression line and chromatograms: see attachment
- The chromatogram of test substance showed one major peak (96% area) and several small peaks. The log Pow for the major peak was reported as the log Pow for ROC-118. See attachment.
- Average retention data for test item: see table below
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.

Any other information on results incl. tables

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

P_owof the Test Item

Substance	Retention time (min)			log Pow	Pow	Peak area (%)
	tr,1	tr,2	mean
Formamide (t0)	0.596	0.596	0.596
Benzylalcohol	0.632	0.631		1.1
Nitrobenzene	0.771	0.769		1.9
Toluene	1.494	1.493		2.7
Biphenyl	2.581	2.578		4.0
1,2,4-Trichlorobenzene	2.975	2.975		4.2
Dibenzyl	4.270	4.277		4.8
Triphenylamine	7.817	7.817		5.7
Impurity 1	1.441	1.446	1.444	3.4	2.4*10^3	0.30
Impurity 2	1.960	1.965	1.963	3.8	6.6*10^3	0.31
Impurity 3	2.083	2.082	2.083	3.9	7.8*10^3	0.47
Impurity 4	2.719	2.720	2.720	4.2	1.6*10^4	3.2
Major component	6.037	6.026	6.032	5.1	1.2*10^5	96

Remark: the log Pow values of the reference substances are according to OECD TG 117.

Applicant's summary and conclusion

Conclusions:

The log Pow of the substance was determined to be 5.1 (HPLC method).

Executive summary:

The log Pow of the substance was determined using the HPLC method in a GLP study according to EC A.8, OECD 117 and OPPTS 830.7570. Formamide was used as unretained substance. Duplicate injections of unretained substance, reference substances and test item were made in an UPLC system. The mobile phase was 75/25 (v/v) methanol/water and the wavelength of detection was 210 nm for the unretained substances as well as the reference substances, and 257 nm for the test item and blank solution. The chromatogram of the test item showed 1 major and several small peaks. The log Pow values for the peaks with area of 96% and 3.2% were determined to be 5.1 and 4.2, resp. The log Pow of the substance is thus 5.1.