Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
!4 January - 19 January 2022
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
GLP compliance:
yes (incl. QA statement)
Type of method:
HPLC method
Remarks:
The test was performed with a concentration of 5 g/L in 25% methanol : 75% water. Samples of the test item were analyzed via HPLC on a C18 column with diode array detection.
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source (i.e. manufacturer or supplier) and lot/batch number of test material: Manufacturer, UA21412002
- Purity, including information on contaminants, isomers, etc.: Content: 75% 3-(N,N-Dimethyl)propyl-urea and 25% Polyethylenglycol

STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material: Store container tightly closed at a well-ventilated place. Store in the original container. Do not store with acids.
Analytical method:
high-performance liquid chromatography
Type:
log Pow
Partition coefficient:
0.784
Temp.:
23.6 °C
Remarks on result:
other: pH not reported
Details on results:
Two individual log POW values were derived under consideration of the first and second calibration. Finally, a mean value was calculated from these individual log POW values.
6.4 Calibration

The retention time data of the reference items used for calibration are given in Table 4

Temperature: The column temperature was measured by a data logger with an interval of 2 minutes.

6.1 Signal-to-Noise

The signal-to-noise ratio for the void time marker, reference items and the test item was > 3.


The mean temperature, based on the temperature values obtained during the experimental phase, was within the range of 20 – 25 °C ± 1 °C during the course of the study.

Type and Frequency of Measurement: Anaxlsis of the test item was carried out by HPLC_DAD with a C18 analytical column. The test item and the reference items were diluted with methanol and water to the mobile phase ration and injected into HPLC system, where the items interact with the stationary phase while passing through the column. The column temperature was monitored with a data logger during the test.

EVALUATION
Calibration of themethod was done by determination of the retention times tR of the reference items (minimum of six items). Eahc reference item was analysed separately once before and after the test item. The retention time was described by the capacity factor K given by the expression: k= tR-t0/t0

Calculation of log POW: By linear regression of the log POW of the reference items against the log k of the reference items, the equation for two calibration graphs were obtained. The n octanol / water partition coefficient for the test item was calculated by experimentally determining its capacity factor k and inserting k into the following equation obtained from the calibration graphs: log P0w= a*log k+b
a= slope of the calibration graph
b= y-intercept of calibration graph
The partition coefficient is presented individually for each calibration and in addition as mean value.

Software : The data presented in the table are computer-generated and have been rounded for presentation. Thus, manual calcluation of results based on the data in this report mayn yield minor deviations from these figures. Calculation were carried out using the software:

Microsoft® Office Excel, MICROSOFT CORPORATION
• GraphPadPrism, GRAPHPAD SOFTWARE, INC




Table 2:       Temperature [°C]


















Min



23.6



Max



23.7



Mean



23.6



Determination of the Void Time


The HPLC void time (t0) was determined by threefold injection of a solution of 10 mg/L NaNO3.


 


Table 3:       Void Time (t0)


























Serial no.



t0 [min]



1



0.504



2



0.510



3



0.519



Mean



0.511



Table 4:       Calibration Data of the Reference Items


























































































Reference item



log POW



1st Calibration



2nd Calibration



tR1
[min]



k



log k



tR2
[min]



k



log k



2-Butanone



0.3



  2.596



  4.08



0.611



  2.603



  4.09



0.612



4-Acetylpyridine



0.5



  4.358



  7.53



0.877



  4.341



  7.50



0.875



Aniline



0.9



  5.411



  9.59



0.982



  4.969



  8.72



0.941



Acetanilide



1.0



  7.244



13.2  



1.12  



  7.279



13.2  



1.12  



Benzyl alcohol



1.1



  7.001



12.7  



1.10  



  7.019



12.7  



1.11  



Benzonitrile



1.6



16.504



31.3  



1.50  



16.548



31.4  



1.50  



Acetophenone



1.7



21.774



41.6  



1.62  



21.818



41.7  



1.62  



tR1             Retention time 1. Injection


tR2             Retention time 2. Injection


k            Capacity factor reference item


log POW  Common logarithm of the Partition Coefficient (n-octanol / water)


The calculated slope, Y-intercept and correlation coefficient for the first and second calibration of the reference items are shown in Table 5. The correlation coefficient r for both calibrations was > 0.9.


Table 5:       Slope, Y-intercept and Correlation Coefficient of the Regression Lines


 































 



1st Calibration



2nd Calibration



slope



1.4595



1.4432



Y-intercept



-0.6140



-0.5894



r2



0.9690



0.9635



r



0.9844



0.9816



r             Correlation Coefficient


r2            Coefficient of determination


Table 6:       Retention Times, Capacity Factors and Partition Coefficients (Test Item Signal)




































Test Item Signal



tR
[min]



k



log k



log POW



1st Calibration



2nd Calibration



5.377



9.52



0.979



0.780 ± 0.04
0.671 to 0.888 (95% CI)



0.789 ± 0.05
0.672 to 0.906 (95% CI)



4.866



8.52



0.931



Mean



5.122



9.02



0.955



0.784


Conclusions:
The partition coefficient log POW ofthe test material was determined at 23.6 °C to be: 0.784
Executive summary:

The partition coefficient (n-octanol / water) of PU-2021-971 (batch UA21412002) was determined according to OECD Guideline No. 117 (2004) and Council Regulation (EC) No. 266/2016 Method A.24 on 2022-01-19 at the test facility.
The test was performed with a concentration of 5 g/L in 25% methanol : 75% water. Samples of the test item were analyzed via HPLC on a C18 column with diode array detection.
Calibration was performed using 7 reference items with known log POW values (given by the guidelines). The reference items were measured twice, once before and once after the measurement (double injection of one replicate) of the test item. The void time of the HPLC system
was determined with sodium nitrate. 
Two individual log POW values for the test item were derived under consideration of the first and second calibration and a mean value was calculated from these individual log POW values. The partition coefficient log POW of PU-2021-971 was determined at 23.6 °C to be: 0.784

Description of key information

Key value for chemical safety assessment

Log Kow (Log Pow):
0.784
at the temperature of:
23.6 °C

Additional information