1,4-Benzodioxane-2-carboxylic acid

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

From 2019-01-08 to 2019-02-01

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Remarks:

Study performed to current OECD guidelines with no significant deviations and run in OECD GLP certified lab.

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

2004

Deviations:

no

GLP compliance:

yes

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Purity: 99.7%
Batch No.: 80031745a

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

1.6

pH:

2

Remarks on result:

other: Temperature unkonwn

Key result

Type:

log Pow

Partition coefficient:

0.5

pH:

7

Remarks on result:

other: Temperature unkonwn

Calculation Method

P_owCalculation

The P_owof the test item was calculated to be1.3´10²(log P_ow2.1) using the Rekker calculation method.

pK_aValues

No pK_avalues for basic groups in the molecular structure of the test item in the logarithm range of 1 - 14 were calculated.

The pK_avalues in the logarithm range of 1 - 14 for acidic groups in the molecular structure of the test item were calculated using the Perrin calculation method, with results as below.
pKa Values of the Test Item

Acidic
RCOOH		pKa3.0

HPLC Method

pH 2

UPLC-UV chromatograms of the test item solution and corresponding blank are shown. In the chromatogram of the test solution, one major test item peak was observed.

The results of the HPLC method are given. also the calibration curve of the log k’ of the reference substances as function of log P_ow. The equation of the regression line was: log k’ = 0.639´log P_ow– 0.399 (r = 0.998, n = 12).

pH 2: P_owof the Test Item

Substance	Retention time (min)			log Pow	Pow
	tr,1	tr,2	mean
Formamide (t0)	0.611	0.613	0.612
2-Butanone	0.972	0.964		0.3
Benzylalcohol	2.052	1.994		1.1
Nitrobenzene	4.313	4.159		1.9
Toluene	14.945	14.243		2.7
Bromobenzene	19.848	18.745		3.0
1,4-Dichlorobenzene	38.802	36.179		3.4
Test item – peak	3.260	3.195	3.228	1.6	41

 

pH 7

UPLC-UV chromatograms of the test item solution and corresponding blank are shown. In the chromatogram of the test solution, one major test item peak was observed.

The results of the HPLC method are given, also the calibration curve of the log k’ of the reference substances as function of log P_ow. The equation of the regression line was: log k’ = 0.633´log P_ow– 0.403 (r = 0.998, n = 12).

pH 7: P_owof the Test Item

Substance	Retention time (min)			log Pow	Pow
	tr,1	tr,2	mean
Formamide (t0)	0.608	0.606	0.607
2-Butanone	0.961	0.954		0.3
Benzylalcohol	1.990	1.945		1.1
Nitrobenzene	4.119	4.029		1.9
Toluene	14.069	13.775		2.7
Bromobenzene	18.442	18.160		3.0
1,4-Dichlorobenzene	35.506	35.087		3.4
Test item	1.119	1.119	1.119	0.5	3.3

Conclusions:

The Pow values of the test item at pH 2 and pH 7 were 4.1E+01 and 3.3, respectively. The log Pow values of the test item at pH 2 and pH 7 were 1.6 and 0.5, respectively.

Executive summary:

The HPLC method at pH 2 and pH 7 was applied for the determination of the partition coefficient (Pow) of the test item.

The Pow values of the test item at pH 2 and pH 7 were 4.1E+01 and 3.3, respectively. The log Pow values of the test item at pH 2 and pH 7 were 1.6 and 0.5, respectively.

Description of key information

The Pow values of the test item at pH 2 and pH 7 were 4.1E+01 and 3.3, respectively. The log Pow values of the test item at pH 2 and pH 7 were 1.6 and 0.5, respectively.

Key value for chemical safety assessment

Log Kow (Log Pow):

0.5

at the temperature of:

20 °C

Additional information

The HPLC method at pH 2 and pH 7 was applied for the determination of the partition coefficient (Pow) of the test item.

The Pow values of the test item at pH 2 and pH 7 were 4.1E+01 and 3.3, respectively. The log Pow values of the test item at pH 2 and pH 7 were 1.6 and 0.5, respectively.