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Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

01 Dec 2018 to 04 Dec 2018

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)

Version / remarks:

2004

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

1996

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:

5.56

Temp.:

30 °C

pH:

>= 6.86 - <= 6.92

Details on results:

Standards were injected in five replications and their corresponding mean retention times of Thiourea, Acetanilide, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene and DDT were found to be 2.699, 3.368, 4.019, 4.637, 7.087, 7.558 and 18.146 minutes respectively. The sample was analyzed in two replications with duplicate injections. The corresponding mean retention times of Thiourea and the test substance for replication 1 for duplicate injections was found to be 2.700 and 17.805 minutes. The corresponding mean retention times of Thiourea and the test substance for replication 2 for duplicate injections were found to be 2.697 and 17.740 minutes. Standards capacity factor k for Thiourea, Acetanilide, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene and DDT was found to be 0.000, 0.248, 0.489, 0.718, 1.626, 1.800 and 5.723 respectively. Sample capacity factor k for Thiourea and the test substance was found to be 0.000 and 5.594 for replication 1 and similarly the capacity factor k for Thiourea and the test substance for replication 2 was found to be 0.000 and 5.578 respectively. The obtained results of log Pow for the test substance were found to be 5.56 and 5.55 for replication 1 and 2 respectively, which is acceptable and within a range of ± 0.1 log units. The mean log Pow was found to be 5.56, corresponding to an octanol/water partition coefficient of log Pow ± 0.5 log units.

Determination of the partition coefficient of the substance

Sample ID	Peak Name	Retention time	Mean (t0) Thiourea	Mean (tR) Test item	k	log k	log Pow	Average log Pow
Sample R1 Rep-1	Thiourea	2.7	2.7	17.805	5.594	0.7477	5.56	5.56
	test item	17.77
Sample R1 Rep-2	Thiourea	2.7
	test item	17.84
Sample R2 Rep-1	Thiourea	2.697	2.697	170740	5.578	0.7465	5.55
	test item	17.75
Sample R2 Rep-2	Thiourea	2.697
	test item	17.73

Conclusions:

It is concluded that the partition coefficient log Pow of the test item was determined in HPLC method and was found to be 5.56.

Executive summary:

The Partition Coefficient of the test item was determined in accordance with OECD TG 117. The partition coefficient of the test item was determined by HPLC-UV method. The retention times of the corresponding standards and the test item were confirmed by an individual injection by HPLC-UV method. Standards were injected for five replications and their corresponding mean retention time for Thiourea, Acetanilide, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene and DDT were found to be 2.699, 3.368, 4.019, 4.637, 7.087, 7.558 and 18.146 minutes respectively. The Sample was analyzed for two replications with duplicate injections for each replication. The corresponding mean retention times of Thiourea and the test item for replication 1 for duplicate injections was found to be 2.700 and 17.805. The corresponding mean retention times of Thiourea and the test item for replication 2 for duplicate injections was found to be 2.697 and 17.740. Standards capacity factor k for Thiourea, Acetanilide, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene and DDT were found to be 0.000, 0.248, 0.489, 0.718, 1.626, 1.800 and 5.723 respectively. Sample capacity factor k for Thiourea and the test item was found to be 0.000 and 5.594 for replication 1 and similarly the capacity factor k for Thiourea and the test item for replication 2 was found to be 0.000 and 5.578 respectively. The obtained results of log Pow of the test item were found to be 5.56 and 5.55 for replication 1 and 2 respectively, which is acceptable and within a range of ± 0.1 logs units. The mean log Pow was found to be 5.56 with corresponding to an octanol/water partition coefficient of log Pow ± 0.5 log units. It is concluded that the partition coefficient log Pow of the test item was determined in HPLC method and was found to be 5.56.

Description of key information

The partition coefficient is determined to be 5.56, according to the OECD 117 guideline study.

Key value for chemical safety assessment

Log Kow (Log Pow):

5.56

at the temperature of:

30 °C