1,1,2,3,3,6-hexamethylindan-5-yl methyl ketone

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)

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Physical Appearance (with color): Off-white crystal
Storage Condition: Ambient (21 to 29°C)

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

5.59

Temp.:

20 °C

pH:

2.65

Details on results:

- Repeatability & Reproducibility: Repeatability and reproducibility meets the acceptance criterion for the standards of Thiourea, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene, Fluoranthene and DDT. As the % RSD obtained was 0.00% for Thiourea, 0.06% for Nitrobenzene, 0.03% for Bromobenzene, 0.05% for Benzyl benzoate, 0.08% for Phenanthrene, 0.09% for Fluoranthene, and 0.07% for DDT which are less than 1.0%. The correlation coefficient (r) for the relationship between log k and log Pow meets the acceptance criterion as it was determined to be 0.9928, which is > 0.9.
- Determination of Dead Time t0: The dead time t0 was measured by using unretained organic substances such as Thiourea and capacity factor was found to be 0.000.
- Determination of Partition Coefficient: The retention times of the corresponding standards and the test item were confirmed by individual injection in the HPLC-UV system. Standards were injected in quintuplicate and their corresponding mean retention times for Thiourea, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene Fluoranthene, and DDT were found to be 2.353, 5.101, 8.688, 10.372, 15.731, 20.493, and 42.051, respectively. The test item 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 was found to be 2.353 and 26.214, respectively. The corresponding mean retention times of Thiourea and the test item for replication 2 were found to be 2.353 and 26.213, respectively. Standards capacity factor k for Thiourea, Nitrobenzene, Bromobenzene, Benzyl benzoate, Phenanthrene, Fluoranthene, and DDT was found to be 0.000, 1.168, 2.692, 3.408, 5.686, 7.709, and 16.871, respectively. Sample capacity factor k for Thiourea and the test item was found to be 0.000 and 10.141 for replication 1 and the capacity factor k for Thiourea and the test item for replication 2 were found to be 0.000 and 10.140, respectively. The obtained results of the log Pow of the test item was found to be 5.59 and 5.59 for replication 1 and 2, respectively, which are acceptable and within a range of ± 0.1 log units. The mean log Pow was found to be 5.59 with corresponds to an octanol/water partition coefficient of log Pow ± 0.5 log units.

Description of key information

The log Pow value of the test item is 5.59.

Key value for chemical safety assessment

Log Kow (Log Pow):

5.59