Hexahydrocyclopenta[c]pyrrol-2(1H)-amine

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

supporting study

Study period:

From 19th of february 2010 to 2d of march 2010

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2010

Report date:

2010

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - HPLC Method)

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Test material form:

liquid

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source and lot/batch No.of test material: 013-10
- Expiration date of the lot/batch: 09 Aug 2009
- Purity test date: 09-Dec 2009

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Room temperature 20+-5°C
- Solubility and stability of the test substance in the solvent/vehicle: water, EtOH, acetone, CH3CN, DMSO unknown

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

1.18

Temp.:

20 °C

Remarks on result:

other: +- 0.005 (mean +- standard deviation)

Any other information on results incl. tables

CONDUCT OF THE STUDY

-Pre-Tests:

In the preliminary test, a solution of the test item with a concentration of 1050 mg/l was injected in order to check retention time and the signal height

-Determination of Dead Time:

The dead time to was measured by using an unretained organic compound (thio urea) which was included in the mix of the reference items.

-Determination of the Log Pow of the Test Item:

A mix of reference items (with toluene as substance with the highest log POW) and a test item solution with a concentration of 1050 mg/L was used for the determination of the log Pow of the test item.

One vial was filled with the reference item mix and one vial with the test item solution. The vials were analysed using the HPLC. Three injections were measured from the reference item mix, three injections from the test item and again  three injections from the reference item mix.

The data was saved, the retention times of the seven peaks of the reference item mix andthe retention time of the peak of the test item were used for further calculations.

CALCULATION OF RESULT:

Capacity Factor K :

The capacity factor K for every peak was calculated using the following equation: K = (tR-t0)/t0

with

tR: retention time,

t0: dead time

Calibration Log K vs Log Pow

The calibration function was drawn up from the six measurements of the capacity factors of the reference items. By plotting the log Pow values (as stated in the guideline) of the reference items against the mean log capacity factors and performing linear regression, a calibration function was obtained.

Calibration of Log Pow :

With the calculated capacity factors for the test item, each log Pow from the three determinations was calculated.

Finally, mean and standard deviation of the log Pow were calculated.

Applicant's summary and conclusion

Conclusions:

Using the correlation log K/ log POW, the log Pow of the test item was calculated as 1.180 ± 0.005 (mean ± standard deviation).

Executive summary:

The partition coefficient was calculated based on the results of the analytical determination following OECD guideline 107 and the GLP. The test item content was determined by HPLC.

Variations in the retention times of reference items and test item are very small. Therefore a stable configuration of the HPLC-column can be assumed

The correlation log K/Log Pow is good: the coefficient of determination r²was calculated with 0.9608. This value was considered as sufficiently high to use the calibration function for the determination of the log Pow of the test item. No observations were made which might cause doubts concerning the validity of the study outcome.

Using the correlation log K/ log POW, the log Pow of the test item was calculated as 1.180 ± 0.005 (mean ± standard deviation).