3-Fluor-4'-(trans-4-propylcyclohexyl)-1,1'-biphenyl-4-boronic 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:

10.08.2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

no

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

> 6.5

Temp.:

25 °C

pH:

6.5

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 7.9.

Therefore, according to the guidelines, the partition coefficient n-octanol/water of the test item at room temperature 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 1st injection	tR/min 2nd injection	tR/min 3rd injection
Formamide	1.02	1.02	1.02

Dead time: t₀ = 1.02 min

 

Table 2: Calibration data 1st injection

Calibration substance	tR/min	k	Log k	Log Pow
2-Butanone	1.13	0.11	-0.96	0.3
Acetanilide	1.14	0.12	-0.93	1.0
Cinnamyl alcohol	1.21	0.18	-0.74	1.9
2,6-Dichlorobenzonitrile	1.34	0.31	-0.51	2.6
Allyl phenyl ether	1.57	0.53	-0.27	2.9
Benzophenone	1.49	0.46	-0.34	3.2
Cumene	2.05	1.00	0.00	3.7
Diphenyl ether	1.90	0.86	-0.07	4.2
Fluoranthene	2.83	1.76	0.25	5.1
4,4'-DDT	3.38	2.31	0.36	6.5

Regression: logPow = a+ b · log k

Parameters: a = 4.387, b = 3.873, r² = 0.9480

 

Table 3: Log P_ow of the test item 1st injection

	tR/min	k	Log k	Log Pow
Test item	7.81	6.65	0.82	> 6.5* (7.6**)

* above the highest log Pow value of calibration substances (4,4'-DDT)

** via extrapolation

Table 4: Calibration data 2nd injection

Calibration substance	tR/min	k	Log k	Log Pow
2-Butanone	1.14	0.11	-0.96	0.3
Acetanilide	1.14	0.12	-0.93	1.0
Cinnamyl alcohol	1.21	0.18	-0.74	1.9
2,6-Dichlorobenzonitrile	1.34	0.31	-0.51	2.6
Allyl phenyl ether	1.57	0.53	-0.27	2.9
Benzophenone	1.49	0.46	-0.34	3.2
Cumene	2.05	1.00	0.00	3.7
Diphenyl ether	1.90	0.86	-0.07	4.2
Fluoranthene	2.82	1.76	0.25	5.1
4,4'-DDT	3.37	2.30	0.36	6.5

 

Regression: logPow = a + b · log k

Parameters: a = 4.387, b = 3.902, r² = 0.9485

 

Table 5: Log P_ow of the test item 2nd injection

	tR/min	k	Log k	Log Pow
Test item	7.94	6.77	0.83	> 6.5* (7.6)**

* above the highest log Pow value of calibration substances (4,4'-DDT)

** via extrapolation

The partition coefficient Pow of the test item was determined to be: log P_ow > 6.5 (log P_ow = 7.6)

 

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 > 6.5 (7.6 via extrapolation)

Executive summary:

A study was conducted in accordance with OECD TG 117 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the HPLC method. The n-octanol/water partition coefficient of the test substance was derived from its retention time and the calibration graph. The retention time of the test item was above the retention time of the highest calibration standard and thus out of the calibration range. Therefore, the partition coefficient n-octanol/water of the test substance was determined to be above 6.5.

Description of key information

The partition coefficient n-octanol/water of the test item was determined according to the HPLC method. It was found to be: log Pow > 6.5 (7.6 via extrapolation).

Key value for chemical safety assessment

Log Kow (Log Pow):

7.6

at the temperature of:

25 °C