1-Propanesulfonic acid, 3-(cyclohexylamino)-2-hydroxy-, sodium salt (1:1)

Partition coefficient

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

August 2012 - August 2013

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)

Deviations:

no

GLP compliance:

yes

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

< -3.8

Temp.:

20 °C

Remarks on result:

other: pH value not measured

Details on results:

The calculation of the partition coefficient yielded:
log POW: - 3.8

Experimentally determined preliminary partition coefficient:
The water solubility was determined to be 302.7.6 g/L at 20.0 °C.
The solubility in n-octanol was determined to be < 0.048 g/L at 20.0 °C.
Estimated log POW of the test substance (without pH correction): < -3.80.
Further experimental tests:
According to the guideline the shake flask method is applicable when the log POW value falls within the range of -2 to 4 and the HPLC method for the range 0 to 6.The experimentally determined partition coefficient is outside the range for which methods are published in the guidelines and therefore no further tests were performed.

Conclusions:

The log Pow of the test item (without pH correction) was estimated to be < -3.80.

Executive summary:

A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method. The partition coefficient was estimated using the solubilities in the pure solvents. The investigation was performed with suspensions of 4.8 mg, 10.4 and 19.5 mg test item filled up to 100 mL with n-octanol each. After fitting with glass stoppers the flasks were placed in a water bath where the suspensions were shaken in intervals. Twenty five hours after starting the investigation the suspensions were checked visually for undissolved particles. The solubility of the test item in octanol was determined to be below 48 mg/L. The water solubility was determined to be 302.7 g/L. The log Pow of the test item (without pH correction) was calculated to be < -3.80. According to the guideline the shake flask method is applicable when the log Pow value falls within the range of -2 to 4 and the HPLC method for the range 0 to 6. The experimentally determined partition coefficient is outside the range for which methods are published in the guidelines and therefore it was technically not possible to determine the logPow.

Reference 2

Endpoint:

partition coefficient

Data waiving:

study technically not feasible

Justification for data waiving:

other:

Description of key information

The log Pow of the test item (without pH correction) was estimated to be < -3.80.

Additional information

In accordance with REACH Annex XI section 2 the testing is technically not possible. The experimentally determined partition coefficient is outside the range for which methods are published in the guidelines. The logPow is outside the applicability domain of the available methods. Thus, it was technically not possible to determine the logPow (reference 4.7 -1).

A study was conducted in accordance with OECD TG 107 and Regulation (EC) No 440/2008 method A.8 to determine the partition coefficient of the test substance using the shake flask method (reference 4.7 -2). The partition coefficient was estimated using the solubilities in the pure solvents. The investigation was performed with suspensions of 4.8 mg, 10.4 and 19.5 mg test item filled up to 100 mL with n-octanol each. After fitting with glass stoppers the flasks were placed in a water bath where the suspensions were shaken in intervals. Twenty five hours after starting the investigation the suspensions were checked visually for undissolved particles. The solubility of the test item in octanol was determined to be below 48 mg/L. The water solubility was determined to be 302.7 g/L. The log Pow of the test item (without pH correction) was calculated to be < -3.80. According to the guideline the shake flask method is applicable when the log Pow value falls within the range of -2 to 4 and the HPLC method for the range 0 to 6. The experimentally determined partition coefficient is outside the range for which methods are published in the guidelines and therefore it was technically not possible to determine the logPow.