(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}-3-(1H-tetrazol-1-yl)propan-2-ol

Partition coefficient

Link to relevant study record(s)

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2011-11-08

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

comparable to guideline study with acceptable restrictions

Principles of method if other than guideline:

The partition coefficient (log P) was determined by comparing the retention time of the test item to the retention times of five standard compounds with known log P values by HPLC and correlating the test item with the respective log P values and retention factors (K) for the standard compounds. Sodium nitrate was used to obtain the void time, t0.

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:

4.41

Temp.:

45 °C

pH:

>= 0 - <= 14

Remarks on result:

other: The given temperature of 45 °C corresponds to the column temperature applied for chromatographic partition coefficient determination; no pH has been reported

A linear regression using the calculated log K values for the five compounds with known log P values is shown in Table 1. The square of the correlation coefficient was 0.9971, which indicated that the data is linear. By extrapolating the linear function obtained and using the calculated log K value of 1.1770 for the test item, the log P value of 4.41 was obtained.

Table 1: Partition coefficient data

Sample	Retention Time	log K	Calculated log P	Residual
Sodium Nitrate	0.833	NA	NA	NA
p-Methoxyphenol	1.077	-0.53326	1.33	-0.04
p-Cresol	1.430	-0.14467	2.03	0.01
a-Naphthol	2.150	0.19894	2.65	0.04
Thymol	4.333	0.62342	3.41	0.07
Diphenyl ether	9.640	1.02418	4.14	-0.07
Test item	13.357	1.1770	4.41	NA

Conclusions:

The log P of the test item is 4.41.

Executive summary:

The partition coefficient (log P) was determined by comparing the retention time of the test item to the retention times of five standard compounds with known log P values by HPLC and correlating the test item with the respective log P values and retention factors (K) for the standard compounds. Sodium nitrate was used to obtain the void time, t0. The log P of the test item is 4.41.

Description of key information

The partition coefficient (log P) was determined by comparing the retention time of the test item to the retention times of five standard compounds with known log P values by HPLC and correlating the test item with the respective log P values and retention factors (K) for the standard compounds. Sodium nitrate was used to obtain the void time, t0. The log P of the test item is 4.41.

Key value for chemical safety assessment

Log Kow (Log Pow):

4.41

at the temperature of:

45 °C