Tricyclo[3.3.1.13,7]decan-1-aminium, N,N,N-trimethyl-, sulfate (2:1)

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

guideline study

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2013

Report date:

2013

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

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

GLP compliance:

yes (incl. QA statement)

Type of method:

shake-flask method to: flask method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

bis(N,N,N-trimethyladamantan-1-aminium) sulfate

EC Number:

600-024-7

Cas Number:

1000777-61-6

Molecular formula:

C26 H48 N2 O4 S

IUPAC Name:

bis(N,N,N-trimethyladamantan-1-aminium) sulfate

Test material form:

other: granular

Details on test material:

Name of test material (as cited in study report): Tricyclo[3.3.1.13,7]decan-1-aminium, N,N,N,-trimethyl-, sulfate (2:1)
Analytical purity: 83.2 g/100g (by 1H NMR spectrometry; study no 11 L00496)
Lot/batch No.: ADTAS P5310.10.10
Expiration date of the lot/batch: Oct 20, 2011

Study design

Analytical method:

photometric method

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

-2.7

Temp.:

23 °C

pH:

3.9

Details on results:

log Pow = -2.7 at 23°C and pH = 3.9 (mean of all pH values of the water phases)

Any other information on results incl. tables

Individual Results

Amount of test item determined in the stock solutions

Stock solution	Concentration of test item Nominal [mg/l]	Concentration of test item Found [mg/l]	Recovery [%]
1	4723	4661	98.7
2	4640	4737	102.1

 

log Powcalculation

Test	tot. conc. [mg/100 ml]	Vwater [mI]	Vn-octanol [mI]	Cfound inwater [mI/l]	Cfound in n-octanol [mI/l]	Pow	log Pow
1a	472.30	40	20	2233.0	10	0.0045	-2.35
1b	472.30	20	20	4932.2	10	0.0020	-2.69
1c	472.30	20	40	8762.7	10	0.0011	-2.94
2a	464.00	40	20	2239.0	10	0.0045	-2.35
2b	464.00	20	20	4843.9	10	0.0021	-2.69
2c	464.00	20	40	8674.0	10	0.0012	-2.94
					Mean	0.0026	-2.66
					SD	0.0015	-0.27

 

Recovery

Test	mexp [mg]	mfound water [mg]	mfound n-octanol [mg]	mfound total [mg]	recovery [%]	pHwater*
1a	94.460	89.320	0.200	89.520	94.8	4.1
1b	94.460	98.644	0.200	98.844	104.6	3.8
1c	188.920	175.254	0.400	175.654	93.0	3.5
2a	92.800	89.560	0.200	89.760	96.7	4.2
2b	92.800	96.878	0.200	97.078	104.6	3.9
2c	185.600	173.480	0.400	73.880	93.7	3.6
Water used						6.2

* The mean of all pH values of the water phases:pH=3.9.

Remark: All results are calculated with Excel (with not rounded values).

Solubility in n-octanol: Additionally, the solubility of the test item in n-octanol was tested. Mixtures of test item with n-octanol were prepared at different concentrations. After shaking at room temperature (23 oc), the preparations were visually checked:

Amount of test item [mg]	Octanol added [ml]	Sample size	Observation
94.21	10	9.4 g/l	completely dissolved after shaking for 1 hour
523.21	10	52.3 g/l	completely dissolved after shaking for 2 hours
[g]	[g]
1.03	9.15	10.1 g/100g	completely dissolved after rolling overnight
1.00	4.02	19.9 g/100g	completely dissolved after rolling overnight
0.75	1.81	29.4 g/100g	completely dissolved after rolling overnight
5.00	5.01	49.9 g/100g	not dissolved after rolling overnight
1.03	1.56	39.8 g/100g	not dissolved after rolling overnight

Thus the octanol solubility was estimated to be >29.4 g/100 g and <39.8 g/100g (m test item / m mixture) .