4-Butoxy-2,3-difluorophenylboronic Acid (contains varying amounts of Anhydride)

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

May 07, 2018 - May 08, 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

other: A.24. Partition coefficient n-octanol/water

Version / remarks:

European Commission Regulation (EC) No. 440/2008 and No. 2016/266

Deviations:

no

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

3.2

Temp.:

25 °C

Remarks on result:

other: pH: Not relevant

Preliminary test:

Pre-estimation of the partition coefficient of the test item using a calculation method The program KOWWIN (part of EPI Suite) was used for calculating the log Pow of the test item. The calculated value was 3.7.

Therefore, according to the guidelines, the partition coefficient n-octanol/water of the test item at room temperature should be determined with the shake-flask method. However it was not possible to obtain a clear solution of the test item in n-octanol in appropriate concentrations. Therefore the partition coefficient was determined by the HPLC method.

HPLC method:

The results from the HPLC method are summarized in Table 1 to Table 5.

Table 1: Determination of the dead time t₀

Dead time marker	tR/min 1^st injection	tR/min 2^nd injection	tR/min 3^rd injection
Formamide	1.04	1.04	1.04

Dead time: t₀ = 1.04 min

 

Table 2: Calibration data 1_st injection

Calibration substance	tR/min	k	Log k	Log Pow
2-Butanone	1.23	0.18	-0.73	0.3
Cynnamyl alcohol	1.55	0.50	-0.30	1.9
2,6-Dichlorobenzonitrile	1.97	0.90	-0.05	2.6
Allyl phenyl ether	2.80	1.70	0.23	2.9
Benzophenone	2.54	1.45	0.16	3.2
Cumene	5.11	3.93	0.59	3.7
Diphenyl ether	4.69	3.53	0.55	4.2
Fluoranthene	9.42	8.09	0.91	5.1
4,4'-DDT	23.65	21.83	1.34	6.5

 

Regression: logPow = a + b · log k

Parameters: a = 2.530, b = 2.832, r² = 0.9788

 

Table 3: Log Pow of the test item 1^st injection

	tR/min	k	Log k	Log Pow
Test item	2.77	1.67	0.22	3.2

 

Table 4: Calibration data 2^nd injection

Calibration substance	tR/min	k	Log k	Log Pow
2-Butanone	1.23	0.18	-0.73	0.3
Cinnamyl alcohol	1.55	0.50	-0.30	1.9
2,6-Dichlorobenzonitrile	1.97	0.90	-0.05	2.6
Allyl phenyl ether	2.79	1.70	0.23	2.9
Benzophenone	2.53	1.44	0.16	3.2
Cumene	5.10	3.92	0.59	3.7
Diphenyl ether	4.68	3.52	0.55	4.2
Fluoranthene	9.38	8.05	0.91	5.1
4,4'-DDT	23.56	21.74	1.34	6.5

 

Regression: logPow = a + b · log k

Parameters: a = 2.531, b = 2.835, r²=0.9788

 

Table 5: Log Pow of the test item 2^nd injection

	tR/min	k	Log k	Log Pow
Test item	2.76	1.66	0.22	3.2

 

The partition coefficient Pow of the test item was determined to be: log Pow = 3.2

Conclusions:

The partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be: log Pow = 3.2.

Executive summary:

The partition coefficient n-octanol/water of the test item was determined according to the HPLC method (OECD 117, EU Method A.24). The shake flask method was not applicable as it was not possible to obtain a clear solution of the test item in n-octanol in appropriate concentrations. It was found to be log Pow = 3.2.

Description of key information

The partition coefficient n-octanol/water of the test item was determined according to the HPLC method (OECD 117, EU Method A.24). The shake flask method was not applicable as it was not possible to obtain a clear solution of the test item in n-octanol in appropriate concentrations. It was found to be log Pow = 3.2.

Key value for chemical safety assessment

Log Kow (Log Pow):

3.2

at the temperature of:

25 °C