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EC number: 290-611-0 | CAS number: 90194-04-0
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- experimental study
- Adequacy of study:
- key study
- Study period:
- This study was conducted between 01 June 2017 and 21 October 2017
- Reliability:
- 1 (reliable without restriction)
- Rationale for reliability incl. deficiencies:
- other: The study is considered to be a reliability 1 as it has been conducted according to OECD TG 117 and in compliance with GLP.
- Qualifier:
- according to guideline
- Guideline:
- OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
- Version / remarks:
- 13 April 2004
- Deviations:
- no
- Qualifier:
- according to guideline
- Guideline:
- EU Method A.8 (Partition Coefficient - HPLC Method)
- Version / remarks:
- EC No. 440/2008 of 30 May 2008
- Deviations:
- no
- GLP compliance:
- yes (incl. QA statement)
- Type of method:
- HPLC method
- Partition coefficient type:
- octanol-water
- Specific details on test material used for the study:
- Information as provided by the Sponsor.
Identification: 1,3-Benzenedimethanamine, reaction products with glycidyl tolyl ether
Appearance/Physical state: clear, colorless, viscous liquid
Batch: WA 1508
Purity: 100% UVCB
Expiry date: 01 January 2021
Storage conditions: room temperature, in the dark - Analytical method:
- high-performance liquid chromatography
- Key result
- Type:
- log Pow
- Partition coefficient:
- > 0.3 - < 6.5
- Temp.:
- 30 °C
- pH:
- 11.5
- Key result
- Type:
- Pow
- Partition coefficient:
- > 2 - < 3 160 000
- Temp.:
- 30 °C
- pH:
- 11.5
- Details on results:
- Preliminary Estimate
The Log10 Pow was calculated to be: -0.94 to 0.50 (3 main components) - Conclusions:
- The partition coefficient of the test item has been determined to be less than 2.00 to greater than 3.16 x 106, log10 Pow <0.30 to >6.50.
- Executive summary:
The general physico-chemical properties of 1,3-Benzenedimethanamine, reaction products with glycidyl tolyl ether have been determined.
Partition Coefficient (n-octanol/water). Less than 2.00 to greater than 3.16 x 106, log10 Pow range <0.30 to >6.50, determinedusingan HPLC method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Reference
Results
Preliminary Estimate
The log10Powwas estimated to be in the
range 0.15 to 6.84
DefinitiveTest
Calibration
The retention times of the dead time and the retention times, capacity factors (k') and log10 Powvalues for the reference standards are shown in the following tables:
Dead time |
Retention Time (mins) |
Mean Retention Time (mins) |
|
Injection 1 |
Injection 2 |
||
Thiourea |
1.298 |
1.305 |
1.302 |
Standard |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
||
Injection 1 |
Injection 2 |
Mean |
||||
2-Butanone |
1.475 |
1.475 |
1.475 |
0.133 |
-0.875 |
0.3 |
Benzonitrile |
1.623 |
1.623 |
1.623 |
0.247 |
-0.607 |
1.6 |
Benzene |
2.033 |
2.033 |
2.033 |
0.562 |
-0.250 |
2.1 |
Toluene |
2.441 |
2.443 |
2.442 |
0.876 |
-5.74 x 10-2 |
2.7 |
Naphthalene |
2.858 |
2.858 |
2.858 |
1.196 |
7.77 x 10-2 |
3.6 |
Phenanthrene |
4.629 |
4.624 |
4.627 |
2.555 |
0.407 |
4.5 |
Triphenylamine |
10.230 |
10.213 |
10.222 |
6.854 |
0.836 |
5.7 |
DDT |
12.855 |
12.834 |
12.845 |
8.869 |
0.948 |
6.5 |
Partition coefficient of sample
The retention times, capacity factor and log10Powvalue determined for the sample are shown in the following table:
Peak Number |
Injection |
Retention Time (mins) |
Capacity Factor (k') |
Log10k' |
Log10Pow |
Mean |
1 |
1 |
1.397 |
7.34 x 10-2 |
-1.13 |
<0.30 |
<0.30 |
2 |
1.397 |
7.34 x 10-2 |
-1.13 |
<0.30 |
||
2 |
1 |
1.856 |
0.426 |
-0.371 |
1.96 |
1.96 |
2 |
1.853 |
0.424 |
-0.373 |
1.96 |
||
3 |
1 |
2.351 |
0.806 |
-9.35 x 10-2 |
2.87 |
2.87 |
2 |
2.348 |
0.804 |
-9.47 x 10-2 |
2.87 |
||
4 |
1 |
3.071 |
1.36 |
0.133 |
3.62 |
3.61 |
2 |
3.064 |
1.35 |
0.132 |
3.61 |
||
5 |
1 |
3.729 |
1.87 |
0.271 |
4.07 |
4.06 |
2 |
3.724 |
1.86 |
0.270 |
4.06 |
||
6 |
1 |
4.820 |
2.70 |
0.432 |
4.60 |
4.59 |
2 |
4.791 |
2.68 |
0.428 |
4.58 |
||
7 |
1 |
5.381 |
3.13 |
0.496 |
4.81 |
4.81 |
2 |
5.391 |
3.14 |
0.497 |
4.81 |
||
8 |
1 |
5.820 |
3.47 |
0.541 |
4.95 |
4.95 |
2 |
5.827 |
3.48 |
0.541 |
4.95 |
||
9 |
1 |
13.122 |
9.08 |
0.958 |
>6.50 |
>6.50 |
2 |
13.122 |
9.08 |
0.958 |
>6.50 |
||
10 |
1 |
13.814 |
9.61 |
0.983 |
>6.50 |
>6.50 |
2 |
13.819 |
9.62 |
0.983 |
>6.50 |
Overall log10Powrange: <0.30 to >6.50
Partition coefficient range: < 2.00 to > 3.16 x 106
Percentage area normalization data for the ten peaks integrated for the calculation of the partition coefficient is shown in the following table:
Peak number |
Percentage Area Normalization (%) |
Mean |
||
Injection 1 |
Injection 2 |
Mean |
||
1 |
28.99 |
28.94 |
28.97 |
<0.30 |
2 |
44.23 |
44.34 |
44.29 |
1.96 |
3 |
3.07 |
3.05 |
3.06 |
2.87 |
4 |
0.25 |
0.26 |
0.26 |
3.61 |
5 |
20.33 |
20.27 |
20.30 |
4.06 |
6 |
0.67 |
0.68 |
0.68 |
4.59 |
7 |
0.10 |
0.09 |
0.10 |
4.81 |
8 |
0.27 |
0.25 |
0.26 |
4.95 |
9 |
1.06 |
1.08 |
1.07 |
>6.50 |
10 |
1.04 |
1.04 |
1.04 |
>6.50 |
Description of key information
A Partition Coefficient (n-octanol/water) study was conducted in accordance with GLP standards and OECD 117 (HPLC Method) Test Guidelines. The OECD117 study concluded that the Partition Coefficient (n-octanol/water) was
less than 2.00 to greater than 3.16 x 106, log10 Pow range <0.30 to >6.50. This wide range of values was considered to be a result of the registered substance being a UVCB and also the fact that the OECD 117 test is qualitative rather than quantitative method.
Using the data contained within the Report (Table 19) Ten HPLC Peaks were determined ranging from 0.1 to 44.29% of the peak area. This data has been used to determine a weighted average Log10 Pow = 2.537 (10 components identified in Envigo study number VP81MK) Regulatory Endpoint
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 2.537
- at the temperature of:
- 30 °C
Additional information
Partition Coefficient (n-octanol/water). Less than 2.00 to greater than 3.16 x 106, log10 Pow range <0.30 to >6.50, determined using an HPLC method designed to be compatible with Method A.8 Partition Coefficient of Commission Regulation (EC) No 440/2008 of 30 May 2008 and Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
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