(2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride (1:1)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

26 Jul 2017 - 30 Aug 2017

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Cross-reference

Reason / purpose for cross-reference:

reference to other study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2018

Report date:

2018

Materials and methods

Test guideline

Test guideline 1

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Version / remarks:

2008

Deviations:

no

Test guideline 2

Qualifier:

according to guideline

Guideline:

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

Version / remarks:

1995

Deviations:

no

Test guideline 3

Qualifier:

according to guideline

Guideline:

EPA OPPTS 830.7550 (Partition Coefficient, n-octanol / H2O, Shake Flask Method)

Version / remarks:

1996

Deviations:

no

GLP compliance:

yes

Type of method:

flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

(2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium chloride

EC Number:

695-797-0

Cas Number:

93601-86-6

Molecular formula:

C14H21NO.HCl

IUPAC Name:

(2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-aminium chloride

Test material form:

solid: particulate/powder

Details on test material:

- Appearance: White to off-white powder
- Storage condition of test material: At room temperature

Study design

Analytical method:

other: UPLC-UV

Results and discussion

Partition coefficient

Partition coefficient 1

Key result

Type:

log Pow

Partition coefficient:

0.2

Temp.:

20 °C

pH:

7

Partition coefficient 2

Key result

Type:

Pow

Partition coefficient:

1.4

Temp.:

20 °C

pH:

7

Details on results:

- Concentration analysed in the stock solution was 0.336 g/L.
- Nominal quantity of the substance in each test sample: 0.672 mg.
- Recovery (range) for the test samples: 83% - 92%.
- The log Pow values were within the criterion range of ± 0.3 log units (see table below)

Any other information on results incl. tables

Table: Shake-flask results

Ratio n-octanol : buffer pH 7 [v:v]	Analyzed concentration		Pow		log Pow	pH
	n-octanol [g/L]	buffer pH 7 [g/L]	individual	mean
1:1	0.0588	0.0398	1.5	1.4	0.2	7.0
	0.0531	0.0402	1.3		0.1	7.0
1:2	0.0642	0.0428	1.5	1.5	0.2	7.0
	0.0670	0.0439	1.5		0.2	7.0
2:1	0.0560	0.0392	1.4	1.4	0.2	7.0
	0.0540	0.0377	1.4		0.2	7.0
Mean			1.4		0.2
Standard deviation			7.3 x 10^-2

 

Applicant's summary and conclusion

Conclusions:

The log Pow of the substance at pH 7 and 20°C was determined to be 0.2.

Executive summary:

The log Pow of the substance was determined using the shake-flask method in a GLP study according to EC A.8, OECD 107 and OPPTS 830.7550. Quantitative analysis was performed by UPLC-UV. The partition coefficient was determined at 20°C and pH 7, obtaining a Pow of 1.4. The log Pow of the substance at pH 7 and 20°C was determined to be 0.2.