3,4-dimethoxyphenethylamine

Solubility in organic solvents / fat solubility

Administrative data

Endpoint:

solubility in organic solvents / fat solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

from 2016-12-15 to 2017-07-25

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

test procedure in accordance with national standard methods with acceptable restrictions

Cross-reference

Reason / purpose for cross-reference:

reference to same study

Reference

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

from 2016-12-15 to 2017-07-25

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Qualifier:

according to guideline

Guideline:

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

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Remarks:

BASF SE, Competence Center Analytics, D-67056 Ludwigshafen, Germany

Type of method:

flask method

Partition coefficient type:

octanol-water

Specific details on test material used for the study:

Batch: 50954345T0
Purity: 99.5 %

Analytical method:

high-performance liquid chromatography

Key result

Type:

log Pow

Partition coefficient:

0.7

Temp.:

23 °C

pH:

10.6

Remarks on result:

other: used water: pH 7.1

Key result

Type:

log Pow

Partition coefficient:

0.88

Temp.:

23 °C

pH:

12

Remarks on result:

other: used buffer: pH 12.0

Details on results:

log Pow = 0.70 at T = 23 °C and pH 10.6
log Pow = 0.88 at T = 23 °C and pH 12.0

Determination at pH 10.6

Amount of test item in the stock solution

Stock solution	Concentration of test item nominal [mg/L]	Concentration of test item found [mg/L]	Recovery [%]
1	1727*	1766	102.3
2	1851*	1882	101.7

* purity of the test item was assumed to be 100 %

log Pow calculations

Test	Tot. conc. [mg/L]	Vwater [mL]	Vn-octanol [mL]	Cfound in water [mg/L]	Cfound in n-octanol [mg/L]	Pow	log Pow
1a	1727.00	40	20	246	1256	5.1168	0.71
1b	1727.00	20	20	284	1495	5.2692	0.72
1c	1727.00	20	40	332	1557	4.6955	0.67
2a	1851.20	40	20	264	1368	5.1889	0.72
2b	1851.20	20	20	309	1588	5.1328	0.71
2c	1851.20	20	40	356	1720	4.8361	0.68
					Mean:	5.0399	0.70
					SD	0.2234	0.02

 

Determination at pH 12.0

Amount of test item in the stock solution

Stock solution	Concentration of test item nominal [mg/L]	Concentration of test item found [mg/L]	Recovery [%]
1	1809*	1861	102.8
2	1587*	1632	102.8

* purity of the test item was assumed to be 100 %

log Pow calculations

Test	Tot. conc. [mg/L]	Vwater [mL]	Vn-octanol [mL]	Cfound in water [mg/L]	Cfound in n-octanol [mg/L]	Pow	log Pow
1a	1809.40	40	20	191	1459	7.6490	0.88
1b	1809.40	20	20	216	1654	7.6711	0.88
1c	1809.40	20	40	233	1759	7.5532	0.88
2a	1587.40	40	20	171	1301	7.6136	0.88
2b	1587.40	20	20	189	1448	7.6634	0.88
2c	1587.40	20	40	202	1548	7.6628	0.88
					Mean:	7.6355	0.88
					SD	0.0452	0.00

 

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2017

Report date:

2017

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

visually tested

GLP compliance:

yes

Test material

Test material information

Constituent 1

Reference substance name:

3,4-dimethoxyphenethylamine

EC Number:

204-376-9

EC Name:

3,4-dimethoxyphenethylamine

Cas Number:

120-20-7

Molecular formula:

C10H15NO2

IUPAC Name:

2-(3,4-dimethoxyphenyl)ethanamine

Specific details on test material used for the study:

Batch: 50954345T0
Purity: 99.5 %

Results and discussion

Solubility in organic solvents / fat solubility

Key result

Medium:

n-octanol

Temp.:

23 °C

Remarks on result:

other: miscible

Test substance stable:

yes

Details on results:

The test item is miscible with n-octanol at room temperature (T = 23 °C) and at T = 20 °C ± 0.5 °C in any ratio.