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Partition coefficient

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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:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Qualifier:
according to
Guideline:
EPA OPPTS 830.7570 (Partition Coefficient, n-octanol / H2O, Estimation by Liquid Chromatography)
Version / remarks:
1996
GLP compliance:
yes (incl. certificate)
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

Additional information