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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
2009
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Testing was performed according to guideline

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2009
Report date:
2009

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

Constituent 1
Chemical structure
Reference substance name:
N,N'-bis[3-(dimethylamino)propyl]-9-nonyl-10-octylnonadecanediamide; N-[3-(dimethylamino)propyl]-9-[2-(7-{[3-(dimethylamino)propyl]carbamoyl}heptyl)-3-[(2E)-oct-2-en-1-yl]-4-pentylcyclohexyl]nonanamide; N-[3-(dimethylamino)propyl]-9-[2-(7-{[3-(dimethylamino)propyl]carbamoyl}heptyl)-3-octyl-4-pentylcyclohexyl]nonanamide
EC Number:
937-688-5
Cas Number:
1391530-05-4
Molecular formula:
C46H82N4O2 to C46H94N4O2
IUPAC Name:
N,N'-bis[3-(dimethylamino)propyl]-9-nonyl-10-octylnonadecanediamide; N-[3-(dimethylamino)propyl]-9-[2-(7-{[3-(dimethylamino)propyl]carbamoyl}heptyl)-3-[(2E)-oct-2-en-1-yl]-4-pentylcyclohexyl]nonanamide; N-[3-(dimethylamino)propyl]-9-[2-(7-{[3-(dimethylamino)propyl]carbamoyl}heptyl)-3-octyl-4-pentylcyclohexyl]nonanamide

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
> 9.4
Temp.:
40 °C
pH:
10.7
Details on results:
The HPLC chromatogram showed a single peak eluting at approx. 61.9 min. By extrapolation of the calibration curve the logPow was determined to be > 9.4

Any other information on results incl. tables

Table 3: Results

Injection

Retention Time (min)

Capacity Factor (k)

Log k

Log Pow

1

61.905

> 37.7

> 1.58

> 9.4

2

61.946

>37.7

> 1.58

> 9.4

The test material has a predicted dissociation constant (pKa) of 9.45 ± 0.28 using ACD/I-Lab Web Service (ACD/pka 8.03). Testing was performed at pH 10.7 to obtain the test material in its non-ionized form. As testing was carried out at pH 10.7, a correction was made to obtain an estimated logPow value for the test material at an environmentally relevant pH (pH 7). The corrected logPow (P'ow) was calculated using the equation:

P'ow = Pow/1 +10(pka-pH)

The test material has a P'ow (corrected partition coefficient) of > 8.88 x106 and a logP'ow of > 6.95 at pH 7

Applicant's summary and conclusion

Conclusions:
The logPow of the substance is > 9.4 indicating the substance has a potential to bioaccumulate in the environment.
Executive summary:

The partition coefficient of the substance was determined by an HPLC method according to the guidelines in EU method A.8.

The logPow of the substance is > 9.4 at pH 10.7. Using computer estimation software, ACD/I-Lab Web Service (ACD/pka 8.03), the logPow was estimated to be >6.95 at pH 7.0