3,5,8,10,13,15,18,20,23,25,28,30,33,35,38,40,41,43,45,47,51,53,55,57,59,61,63, 65,67,69,71,73-dotriacontazapentacosacyclo [35.3.3.36,7.311, 12.316,17.321,22.326,27.331,32.22,41.236,43.13,40.15,8.110,13.115,18.120,23.125,28.130,33.135,38.145,51.147,73.153,55.157,59.161,63.165,67.169,71] octacontane-44,46,48,49,50,52,54,56,58,60,62,64,66,68,70,72-hexadecone, hydrochloride hydrate

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

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:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

OGYI/3859-5/2012

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

< 1

Temp.:

20 °C

pH:

7

Remarks on result:

other: Temperature and pH not reported but assumed to be at room temperature

Table 1.: Measured and calculated data of the reference substances

Chemical Name	log Pow	Retention Time (min)	log k	Repeatability Δlog Pow log unit		Accuracy log unit		log Pow
	OECD 117		Calculated					Calculated
Thiourea	-	1.47	For determination of dead time.
		1.46
		1.47
		1.47
		1.47
		1.47
	Mean	1.47
	CV%	0.3
Acetanilide	1.0	1.99	-0.451	0.02	0.4		0.6
		1.99	-0.451				0.6
		1.99	-0.451				0.6
		1.98	-0.460				0.6
		1.99	-0.451				0.6
		1.99	-0.451				0.6
	Mean	1.99	0.453				0.6
	CV%	0.2	-				-
Benzonitrile	1.6	2.96	0.006	0.02	0.3		1.9
		2.96	0.006				1.9
		2.97	0.009				1.9
		2.95	0.003				1.9
		2.96	0.006				1.9
		2.97	0.009				1.9
	Mean	2.96	0.006				1.9
	CV%	0.3	-				-
Methyl benzoate	2.1	3.66	0.173	0.00	0.2		2.3
		3.66	0.173				2.3
		3.66	0.173				2.3
		3.66	0.173				2.3
		3.66	0.173				2.3
		3.66	0.173				2.3
	Mean	3.66	0.173				2.3
	CV%	0.0	-				-
Ethyl benzoate	2.6	4.84	0.360	0.00	0.2		2.8
		4.83	0.359				2.8
		4.84	0.360				2.8
		4.84	0.360				2.8
		4.84	0.360				2.8
		4.84	0.360				2.8
	Mean	4.84	0.360				2.8
	CV%	0.1	-				-
Benzophenone	3.2	5.58	0.447	0.00	0.2		3.0
		5.58	0.447				3.0
		5.59	0.448				3.0
		5.59	0.448				3.0
		5.59	0.448				3.0
		5.59	0.448				3.0
	Mean	5.59	0.447				3.0
	CV%	0.1	-				-
Naphthalene	3.6	7.37	0.604	0.00	0.1		3.5
		7.37	0.604				3.5
		7.38	0.604				3.5
		7.38	0.604				3.5
		7.38	0.604				3.5
		7.38	0.604				3.5
	Mean	7.38	0.604				3.5
	CV%	0.1	-				-

Table 2.: Measured and calculated data of test item

	Retention time (min)	log k	log Pow	Pow
		Calculated data
CUCURBIT[8]URIL 1	1.21	N/A	< 1.0	-
	1.21	N/A	< 1.0	-
	1.18	N/A	< 1.0	-
	1.17	N/A	< 1.0	-
	1.18	N/A	< 1.0	-
	1.18	N/A	< 1.0	-
Mean	1.19	N/A	< 1.0	-
Conf.(95%)	-	-	-	-
CV%	1.4	-	-	-

The capacity factors k and log Pow for CUCURBIT[8]URIL were calculated based on the calibration data obtained with the reference substances.

For the calculation we considered only the biggest peak. According to the information received from the sponsor the two smaller peaks ( RT: 2.7 and 5.9 min) probably belongs to the impurities of the test item. The calculated log Pow: < 1.0.

Conclusions:

The capacity factors k and log Pow for CUCURBIT[8]URIL were calculated based on the calibration data obtained with the reference substances.
For the calculation we considered only the biggest peak. According to the information received from the sponsor the two smaller peaks ( RT: 2.7 and 5.9 min) probably belongs to the impurities of the test item. The calculated log Pow: < 1.0.

Executive summary:

The purpose of this study was to determine the partition coefficient of CUCURBIT[8]URIL. The study was performed to Commission Regulation (EC) No 440/2008 of 30 May 2008 laying down test methods pursuant to Regulation (EC) No 1907/2006 of the European Parliament and of the Council on the Registration, Evaluation, Authorisation and Restriction of Chemicals (REACH), Method A.8. “Partition Coefficient”, Official Journal of the European Union L 142 of 31 May 2008 - Organisation for Economic Co-operation and Development (OECD) Guidelines for Testing of Chemicals, Guideline No. 117, “Partition Coefficient (n-octanol/ water), High Performance Liquid Chromatography (HPLC) Method” updated Guideline, adopted 13th April 2004. The capacity factors k and log Pow for CUCURBIT[8]URIL were calculated based on the calibration data obtained with the reference substances. For the calculation only the biggest peak was considered. According to the information received from the sponsor the two smaller peaks ( RT: 2.7 and 5.9 min) probably belongs to the impurities of the test item. The calculated log Pow: < 1.0.

Description of key information

Key value taken from study data performed using the HPLC method to OCED Guideline 117 and EU Method A8. 

Key value for chemical safety assessment

Log Kow (Log Pow):

1

at the temperature of:

25 °C

Additional information

For the calculation only the biggest peak was considered. According to the information received from the sponsor the two smaller peaks ( RT: 2.7 and 5.9 min) probably belongs to the impurities of the test item. The calculated log Pow: < 1.0.