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Partition coefficient

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Endpoint:
partition coefficient
Type of information:
read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
key study
Study period:
14 September 2015 - 13 February 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Justification for type of information:
An OECD 117 GLP study for a similar substance is available and is used within a read-across approach. The composition of source and target substance is described and discussed in detail in the attached supporting information as well as the read-across justification.
Reason / purpose for cross-reference:
read-across source
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes (incl. QA statement)
Remarks:
certificate attached to study report
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Target substance:

Amidoamine 2 (UVCB, low nitrogen):
Former chemical name: Amides, from diethylenetriamine and hydrogenated palm oil
CAS No.: 1618093-67-6
New chemical name: Glycerides, C16-18 (even numbered) and their amidation products with diethylenetriamine
Physical state: pale yellowish solid at 20 °C
Batch No.: PU50070067
Purity: 100 % (UVCB)
Storage condition of test material: Room temperature, protected from light
Stability: stable under test conditions
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 6.15
Temp.:
30 °C
pH:
10.5

Calculations:

A calibration curve was constructed from the retention time data of the dead time and reference standard solutions. The capacity factors (k') for the reference standards were calculated. Log10 Pow values of the reference standards are those quoted in Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. The capacity factor was calculated and the log10 Pow value determined with reference to the calibration curve.

Results:

The log10 Pow of the test item based on the estimated respective solubilities in n-octanol and water was calculated to be >5.6.

The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:

Table 1

 Dead time Retention time - injection 1 (min)   Retention time - injection 2 (min)  Mean retention time (mins)
  Thiourea   1.267  1.267  1.267

Table 2

 Standard  Retention times (mins)      
 Injection 1  Injection 2  Injection 3  Capacity factor (k')  Log10 k' Log10 Pow 
2-Butanone  1.503  1.503  1.503  0.186  -0.730  0.3
Benzonitrile  1.950  1.955  1.953  0.541  -0,267  1.6
Toluene  3.296  3.305  3.301  1.61  0.206  2.7
Naphthalene  3.223  3.218  3.221  1.54  0.188  3.6
Triphenylamine  5.832  5.822  5.822  3.60  0.556  5.7
DDT  9.161  9.170  9.166  6.23  0.795  6.5

The retention times, capacity factor and log10 Pow value determined for the sample constituents present at greater than 5% by peak area are shown in the following table:

 Peak number  Injections  Retention time (mins)  Capacity factor (k')  Log10 k'  Log10 Pow  mean Log10 Pow  Pow
    4 - 10  1  > 15  > 6.23  > 0.795  > 6.50     > 6.50 > 3.15 x 106   
 2  > 15  > 6.23  > 0.795  > 6.50

Peaks 4 to 10 constituted greater than >95% of the test item, therefore the partition coefficient is reported as follows:

Overall log10 Pow: >6.5

The retention times for the dead time and reference solutions were determined using ultraviolet detection. The retention times for the sample solution constituents were determined using an evaporative light scattering detection. The two detectors were in series

in the HPLC system and the retention times of the reference solutions peaks were corrected for the measured lag time.

Conclusions:
The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow > 6.5.
It is considered likely, that the target substance Amidoamine 2 (UVCB, low nitrogen) will have a comparable partition coefficient (log Pow > 6) as Amidoamine (UVCB) based on the similar chemical composition.
Executive summary:

In the Klimisch 1 GLP study the logPow of amidoamine test item was determined according to OECD 117 using HPLC method. The result from the preliminary test indicated that the HPLC method was the most suitable for determination of the partition coefficient. The item contained ionizable functional groups, therefore, testing was performed at a pH to maximise the amount of test item in a non-ionized form. The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow > 6.5.


It is considered likely, that the target substance Amidoamine 2 (UVCB, low nitrogen) will have a comparable partition coefficient (log Pow > 6) as Amidoamine (UVCB) based on the similar chemical composition. It is expected that the higher concentration of lipophilic components like saturated mono- and diglycerides and the presence of even more lipophilic saturated triglycerides in Amidoamine 2 (UVCB, low nitrogen) will not significantly influence the log Pow with regard to the risk assessment.

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
14 September 2015 - 13 February 2016
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
GLP compliance:
yes (incl. QA statement)
Remarks:
certificate attached to study report
Other quality assurance:
ISO/IEC 17025 (General requirements for the competence of testing and calibration laboratories)
Type of method:
HPLC method
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
Test item without emulsifier was investigated.

Source substance:

Amidoamine (UVCB)
Pulcra ID: DE07_2014_012_BEL66 (amidoamine without emulsifier)
Former chemical name: Amides, from diethylenetriamine and hydrogenated palm oil
Former CAS No.: 1618093-67-6
New chemical name: Triglycerides, C16-18 (even-numbered), reaction products with diethylenetriamine
Physical state: pale yellowish solid at 20 °C
Batch No.: K8 4309 L481
Expiry date of batch: 09 March 2018
Purity: 100 % (UVCB)
Stability: stable under test conditions
Storage condition of test material: Room temperature, protected from light

Target substance:

Amidoamine 2 (UVCB, low nitrogen):
Former chemical name: Amides, from diethylenetriamine and hydrogenated palm oil
CAS No.: 1618093-67-6
New chemical name: Glycerides, C16-18 (even numbered) and their amidation products with diethylenetriamine
Physical state: pale yellowish solid at 20 °C
Batch No.: PU50070067
Purity: 100 % (UVCB)
Storage condition of test material: Room temperature, protected from light
Stability: stable under test conditions
Analytical method:
high-performance liquid chromatography
Key result
Type:
log Pow
Partition coefficient:
> 6.15
Temp.:
30 °C
pH:
10.5

Calculations:

A calibration curve was constructed from the retention time data of the dead time and reference standard solutions. The capacity factors (k') for the reference standards were calculated. Log10 Pow values of the reference standards are those quoted in Method 117 of the OECD Guidelines for Testing of Chemicals, 13 April 2004. The capacity factor was calculated and the log10 Pow value determined with reference to the calibration curve.

Results:

The log10 Pow of the test item based on the estimated respective solubilities in n-octanol and water was calculated to be >5.6.

The retention times of the dead time and the retention times, capacity factors (k') and log10 Pow values for the reference standards are shown in the following tables:

Table 1

 Dead time Retention time - injection 1 (min)   Retention time - injection 2 (min)  Mean retention time (mins)
  Thiourea   1.267  1.267  1.267

Table 2

 Standard  Retention times (mins)      
 Injection 1  Injection 2  Injection 3  Capacity factor (k')  Log10 k' Log10 Pow 
2-Butanone  1.503  1.503  1.503  0.186  -0.730  0.3
Benzonitrile  1.950  1.955  1.953  0.541  -0,267  1.6
Toluene  3.296  3.305  3.301  1.61  0.206  2.7
Naphthalene  3.223  3.218  3.221  1.54  0.188  3.6
Triphenylamine  5.832  5.822  5.822  3.60  0.556  5.7
DDT  9.161  9.170  9.166  6.23  0.795  6.5

The retention times, capacity factor and log10 Pow value determined for the sample constituents present at greater than 5% by peak area are shown in the following table:

 Peak number  Injections  Retention time (mins)  Capacity factor (k')  Log10 k'  Log10 Pow  mean Log10 Pow  Pow
    4 - 10  1  > 15  > 6.23  > 0.795  > 6.50     > 6.50 > 3.15 x 106   
 2  > 15  > 6.23  > 0.795  > 6.50

Peaks 4 to 10 constituted greater than >95% of the test item, therefore the partition coefficient is reported as follows:

Overall log10 Pow: >6.5

The retention times for the dead time and reference solutions were determined using ultraviolet detection. The retention times for the sample solution constituents were determined using an evaporative light scattering detection. The two detectors were in series

in the HPLC system and the retention times of the reference solutions peaks were corrected for the measured lag time.

Conclusions:
The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow > 6.5.
Executive summary:

In the Klimisch 1 GLP study the logPow of amidoamine test item was determined according to OECD 117 using HPLC method. The result from the preliminary test indicated that the HPLC method was the most suitable for determination of the partition coefficient. The item contained ionizable functional groups, therefore, testing was performed at a pH to maximise the amount of test item in a non-ionized form. The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow > 6.5.

Description of key information

The partition coefficient of the test item has been determined to be greater than 3.16 x 10^6, log10 Pow > 6.5. It is considered likely, that the target substance Amidoamine 2 (UVCB, low nitrogen) will have a comparable partition coefficient (log Pow > 6) as Amidoamine (UVCB) based on the similar chemical composition. It is expected that the higher concentration of lipophilic components like saturated mono- and diglycerides and the presence of even more lipophilic saturated triglycerides in Amidoamine 2 (UVCB, low nitrogen) will not significantly influence the log Pow with regard to the risk assessment.

Key value for chemical safety assessment

Log Kow (Log Pow):
6.5
at the temperature of:
30 °C

Additional information