Reaction mass of N,N’-bis-(3-methoxypropyl)-C22(branched)-alkyldiamide and N,N’-bis-(3-methoxypropyl)-C17(branched)-alkyldiamide

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

experimental study

Adequacy of study:

key study

Study period:

Testing was conducted between 20 July 2007 and 29 August 2007.

Reliability:

1 (reliable without restriction)

Rationale for reliability incl. deficiencies:

other: GLP guideline study.

Data source

Reference

Reference Type:

study report

Title:

Unnamed

Year:

2007

Report date:

2007

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

EU Method A.8 (Partition Coefficient)

Deviations:

no

GLP compliance:

yes (incl. QA statement)

Type of method:

HPLC method

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Reaction mass of N,N’-bis-(3-methoxypropyl)-C22(branched)-alkyldiamide and N,N’-bis-(3-methoxypropyl)-C17(branched)-alkyldiamide

EC Number:

940-953-8

Molecular formula:

not applicable UVCB

IUPAC Name:

Reaction mass of N,N’-bis-(3-methoxypropyl)-C22(branched)-alkyldiamide and N,N’-bis-(3-methoxypropyl)-C17(branched)-alkyldiamide

Test material form:

other: off-white waxy solid block

Study design

Analytical method:

high-performance liquid chromatography

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

2.33 - 5.7

Temp.:

30 °C

Remarks on result:

other: Log10 Pow in the range 2.33 - 5.70. By percentage area normalisation, 88.0% of test material had a log10Pow >3.00

Details on results:

Preliminary Results:
Preliminary Estimate
Approximate solubility in n-octanol: >0.377 g/l
Approximate solubility in water: <6.400 x E-03 g/l
Approximate Pow: >58.9
Log10Pow : >1.77

Definitive test results:
Calibration
The retention times of thiourea and the retention times, capacity factors (k) and log10 Pow values for the reference standards are shown in tables 2 and 3.

Partition Coefficient of sample:
The retention times, capacity factors and log10Pow values determined for the sample are shown in table 4.

Log10Pow: in the range 2.33-5.70
Partition coefficient: in the range 215-5.02 x E+05

Any other information on results incl. tables

Preliminary Estimate

Approximate solubility in n-octanol: >0.377 g/l

Approximate solubility in water: <6.400 x E-03 g/l

Approximate Pow: >58.9

Log10Pow : >1.77

Definitive test results:

Calibration

The retention times of thiourea and the retention times, capacity factors (k) and log10 Pow values for the reference standards are shown in the following tables.

Thiourea retention time

Dead Time	Retention Time (mins)		Mean Retention Time (mins)
	Injection 1	Injection 2
Thiourea	2.172	2.171	2.172

 

Reference standards retention times

Standard	Retention Time (mins)		Mean retention time (mins)	Capacity Factor (k)	Log10k	Log10Pow
	Injection 1	Injection 2
Benzene	4.145	4.143	4.144	0.908	-4.17 x 10^-2	2.1
Toluene	5.049	5.045	5.047	1.32	0.122	2.7
Naphthalene	5.748	5.744	5.746	1.65	0.216	3.6
Phenanthrene	8.764	8.757	8.761	3.03	0.482	4.5
Triphenylamine	15.873	15.859	15.866	6.31	0.800	5.7
DDT	20.198	20.181	20.190	8.30	0.919	6.5

Partition Coefficient of sample:

The retention times, capacity factors and log10Pow values determined for the sample are shown in following table.

Peak	Injection	Retention Time* (mins)	Capacity Factor (k)	Log10k	Log10Pow
1	1	4.455	1.01	2.39 x 10^-3	2.33
	2	4.457	1.01	2.79 x 10^-3	2.33
2	1	12.456	4.69	0.671	5.32
	2	12.442	4.68	0.671	5.32
3	1	12.825	4.86	0.687	5.39
	2	12.822	4.86	0.687	5.39
4	1	13.137	5.00	0.699	5.45
	2	13.108	4.99	0.698	5.44
5	1	14.648	5.70	0.756	5.70
	2	14.622	5.69	0.755	5.70

*0.1 minutes subtracted from retention times for calculations to take into account the time difference between the two detectors being used in sequence during the analysis.

Applicant's summary and conclusion

Conclusions:

The partition coefficient of the test material has been determined to be in the range 215 to 5.02 x 10E5, log10 Pow 2.33 to 5.70.

By percentage area normalisation, 88.0% of the test material had a log10 Pow value >3.00.

Executive summary:

Partition coefficient: The determination was carried out using the HPLC Method, Method A8 of Commission Directive 92/69/EEC (which constitutes Annex V of Council Directive 67/548/EEC). The partition coefficient of the test material has been determined to be in the range 215 to 5.02 x 10⁵, log₁₀ P_ow 2.33 to 5.70. By percentage area normalisation, 88.0% of the test material had a log₁₀ P_ow value >3.00.