2-(5-halo-2-hydroxy-aryl)-3H-heteropolycycle-4-one

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2003-09-02 to 2003-09-13

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study

Reason / purpose for cross-reference:

reference to same study

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

1989

Deviations:

no

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

1992

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

signed, 2003-03

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Appearance: Solid
Storage: At room temperature at about 20 °C

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

2.5

Temp.:

25 °C

pH:

7.8

Retention times in minutes of the reference items and the test item during the determination of the partition coefficient

	1.Run	2.Run	3.Run	4.Run	5.Run	6.Run
Thiourea (= dead time)	1.766	1.766	1.766
Reference Items
Acetanilide	2.881	2.881	2.881	2.882	2.881	2.881
Benzyl Alcohol	3.018	3.018	3.017	3.019	3.018	3.018
Acetophenone	4.978	4.978	4.979	4.979	4.980	4.977
Nitrobenzene	6.539	6.540	6.541	6.540	6.542	6.536
Anisole	7.891	7.892	7.894	7.892	7.895	7.888
Toluene	13.234	13.235	13.239	13.237	13.240	13.229
Test item	12.363	11.667	10.863

 

Results of Linear Regression of Log k' vs. Log P_ow

	Number of analysis	Mean retention time [min]	k'	log k'	log Pow
Thiourea (= dead time)	3	1.77	-	-	-
Reference Items
Acetanilide	6	2.88	0.63	-0.20	1.0
Benzyl Alcohol	6	3.02	0.71	-0.15	1.1
Acetophenone	6	4.98	1.82	0.26	1.7
Nitrobenzene	6	6.54	2.70	0.43	1.9
Anisole	6	7.89	3.47	0.54	2.1
Toluene	6	13.24	6.49	0.81	2.7
Linear Regression		Slope =                                                                0.619
		y-axis intercept =                                              -0.801
		coefficient of regression =                               0.994

 

Result of the determination of the partition coefficient

Number of analyses	Retention time [min]	k'	log k'	log Pow	Mean log Pow
1	12.363	6.00	0.7781922	2.55	2.50
2	11.667	5.61	0.7486884	2.50
3	10.863	5.15	0.7119075	2.44

The tabulated values represent rounded results, which were obtained by calculation using the exact raw data.

During the preliminary test, the log P_ow of the test item was estimated to be about 1.7. Thus having the free choice between both methods, the HPLC-method was chosen to conduct the main test. Six common standards, which have known log P_ow values in the range of 1.0 to 2.7, were used as reference standards during the main test.

The test item solution was injected three times and the combined reference item solution was injected six times. The thiourea solution was injected three times. The log P_ow was calculated using a regression curve (log k' vs. log P_ow) and was found to be 2.5.

The chromatography of the test item showed one 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. Based on the chromatographic data, the test item was considered to be stable during the test procedure.

In conclusion, using the HPLC method, the n-octanol/water partition coefficient of the test item was determined to be log P_ow = 2.5.

Conclusions:

Using the HPLC method, the n-octanol/water partition coefficient (logPow) of the test item was determined to be 2.5.

Description of key information

Using the HPLC method, the n-octanol/water partition coefficient (logPow) of the test item was determined to be 2.5.

Key value for chemical safety assessment

Log Kow (Log Pow):

2.5

at the temperature of:

25 °C