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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:
The study was conducted between 18 June 2014 and 22 August 2014
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)
Deviations:
no
GLP compliance:
yes (incl. certificate)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
4.75
Remarks on result:
other: no PH or temperature as HPLC method
Type:
Pow
Partition coefficient:
56 000
Remarks on result:
other: no PH or temperature as HPLC method

Results

Preliminary estimate

The log10 Pow was calculated to be 4.66.

Definitive test

Calibration

The retention times of the dead time and the retention times, capacity factors (k') and log10Powvalues for the reference standards are shown in the following tables:

Dead Time Retention Time (mins) Mean Retention Time (mins)
Injection 1 Injection 2
Thiourea 1.837 1.832 1.834

Standard Retention Time (mins) Capacity Factor (k') Log10 k' Log10 Pow
Injection 1 Injection 2 Mean
2-Butanone 2.099 2.099 2.099 0.144 -0.841 0.3
Benzene 3.154 3.154 3.154 0.719 -0.143 2.1
Naphthalene 4.81 4.806 4.808 1.62 0.21 3.6
Phenanthrene 8.605 8.596 8.601 3.69 0.567 4.5
Triphenylamine 17.541 17.517 17.529 8.56 0.932 5.7
DDT 24.325 24.3 24.312 12.3 1.09 6.5

Partition coefficient of test item

The retention times, capacity factor and log10 Pow value determined for the sample are shown in the following table:

Injection Retention Time (mins) Capacity Factor (k') Log10 k' Log10 Pow Log10 Pow Pow
1 9.179 4 0.602 4.75 4.75 5.60 x 104
2 9.193 4.01 0.603 4.75

Discussion

The chromatography of the test item showed one sharp main peak with a well-defined and reproducible retention time. The HPLC method was therefore considered to be suitable for the purpose of the study.

The repeatability shown between the replicate injections of the test item was within the ± 0.1 log units specified for the method.

Conclusions:
The partition coefficient of the test item has been determined to be 5.60 x 10^4, log10 Pow 4.75.
Executive summary:

The general physico-chemical properties of BMS-587172-01 have been determined. The results are summarized below:

Partition Coefficient.

5.60 x 104, log10 Pow 4.75, using the HPLC method, designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

The partition coefficient of the test item has been determined to be 5.60 x 10^4, log10 Pow 4.75.

Description of key information

The partition coefficient of the test item has been determined to be 5.60 x 10^4, log10 Pow 4.75.

Key value for chemical safety assessment

Log Kow (Log Pow):
4.75
at the temperature of:
30 °C

Additional information

The determination was carried out using the HPLC Method designed to be compatible with Method A8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008, Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.

The test system consisted of a high-performance liquid chromatograph with a suitable detector (UV/VIS). A reverse phase HPLC column with a very low percentage of polar groups was used (e.g. C8, C18). The mobile phase contained at least 25% aqueous phase.