1-[3-(Hydroxymethyl)pyridin-2-yl)-4-methyl-2-phenylpiperazine

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

03 July 2018 - 12 October 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Cross-reference

Cross-reference 1

Reason / purpose for cross-reference:

reference to other study

Cross-reference 2

Reason / purpose for cross-reference:

reference to other study

Reference

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

03 July 2018 - 12 October 2018

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Reason / purpose for cross-reference:

reference to other study

Qualifier:

according to guideline

Guideline:

EU Method A.6 (Water Solubility)

Version / remarks:

2016

Deviations:

no

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Version / remarks:

1995

Deviations:

no

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7840 (Water Solubility)

Version / remarks:

1998

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Key result

Water solubility:

2.63 g/L

Conc. based on:

test mat.

Loading of aqueous phase:

14 g/L

Incubation duration:

>= 24 - <= 72 h

Temp.:

20 °C

pH:

9.3

Remarks on result:

other: mean of concentrations measured at all 3 sampling occasions

Details on results:

- No test item was detected in the pretreated sample from the blank water mixture.
- Concentration analysed after 24, 48 and 72 hours of stirring: 2.64 g/L, 2.62 g/L and 2.63 g/L, resp.
- Maximum difference meets the criterion of ≤ 15% (i.e. 0.66%)
- The mean of the three concentrations measured at 24, 48 and 72 hours was reported as the water solubility of the substance.

Conclusions:

The water solubility of the substance at 20°C was determined to be 2.63 g/L (flask method).

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2019

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

1995

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient - Shake Flask Method)

Version / remarks:

2016

Deviations:

no

GLP compliance:

yes

Type of method:

estimation method (solubility ratio)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

{2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]pyridin-3-yl}methanol; {2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]pyridin-3-yl}methanol

EC Number:

700-296-8

Cas Number:

61337-89-1

Molecular formula:

C17-H21-N3-O

IUPAC Name:

{2-[(2R)-4-methyl-2-phenylpiperazin-1-yl]pyridin-3-yl}methanol; {2-[(2S)-4-methyl-2-phenylpiperazin-1-yl]pyridin-3-yl}methanol

Test material form:

solid: particulate/powder

Details on test material:

Physical appearance: white powder
Storage conditions: at room temperature

Specific details on test material used for the study:

The substance was found to be surface active.

Results and discussion

Partition coefficient

Partition coefficient 1

Key result

Type:

log Pow

Partition coefficient:

1.3

Temp.:

20 °C

Remarks on result:

other: pH cannot be determined for n-octanol phase; pH of water phase was 9.3

Partition coefficient 2

Key result

Type:

Pow

Partition coefficient:

18

Temp.:

20 °C

Remarks on result:

other: pH cannot be determined for n-octanol phase; pH of water phase was 9.3

Details on results:

Since the partition coefficient was determined by the estimation method, based on the solubility of the test item in the pure solvents, the n-octanol phase was not pre-saturared with water/aqueous buffer, and the water phase was not pre-saturated with n-octanol.

Any other information on results incl. tables

n-Octanol Solubility of the Test Item

Stirring time [hours]	Analyzed concentration [g/L]	Mean [g/L]	Maximum difference [%]
24	47.8	47.4	2.2
48	47.5
72	46.8

Water solubility of the test item = 2.63 g/L

Pow = n-octanol solubility / water solubility = 47.4 g/L / 2.63 g/L = 18.0

Log Pow = 1.26 (rounded to 1.3)

Applicant's summary and conclusion

Conclusions:

The n-octanol - water partition coefficient of the substance at 20°C was estimated to be 18 (log Pow = 1.3) based on the solubility of the substance in the pure solvents.