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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
13 June 2017 - 14 June 2017
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2017
Report date:
2017

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
2004
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
1,3,5-tris(5‐isocyanatopentyl)‐1,3,5‐triazinane‐2,4,6‐ trione
Cas Number:
119934-71-3
Molecular formula:
C21H30N6O6
IUPAC Name:
1,3,5-tris(5‐isocyanatopentyl)‐1,3,5‐triazinane‐2,4,6‐ trione
Constituent 2
Chemical structure
Reference substance name:
1-{5-[3,5-Bis(5-isocyanatopentyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentyl}-3,5-bis(5-isocyanatopentyl)-1,3,5-triazinane-2,4,6-trione
Molecular formula:
C35H50N10O10
IUPAC Name:
1-{5-[3,5-Bis(5-isocyanatopentyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]pentyl}-3,5-bis(5-isocyanatopentyl)-1,3,5-triazinane-2,4,6-trione
Test material form:
liquid: viscous
Details on test material:
Appearance: colourless or light yellow viscous liquid

Storage conditions: the test sample was sealed and stored in a dark storage place at room temperature.

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
4.4
Temp.:
25 °C
Remarks on result:
other: Result for the main constituent that is present for ca. 74.4% in the substance. Non-buffered mobile phase.
Key result
Type:
log Pow
Partition coefficient:
6.5
Temp.:
25 °C
Remarks on result:
other: Result for the main constituent that is present for ca. 10.8% in the substance. Non-buffered mobile phase.
Key result
Type:
log Pow
Partition coefficient:
>= 5 - <= 8.5
Temp.:
25 °C
Remarks on result:
other: Range for 3 impurities (each < 10%). Non-buffered mobile phase.
Details on results:
- Retention times of reference items used for calibration: see table below
- Details of fitted regression line: log Pow = 4.308 x log k' + 1.728 (r = 0.991)
- The value of log Pow obtained from duplicate measurements was within ± 0.1 log units.
- Chromatogram and graph of regression line: see attachment
- Average retention data for the test item: see table below








Any other information on results incl. tables

Table: Results Partition coefficient n-octanol-water (HPLC method)

   Name  RT  log k'  Log Pow  Mean log Pow
 Reference item  Thiourea  0.44 /0.44  -  -  
   Isopropyl benzene  1.74 / 1.74  0.470 / 0.470  3.7 / 3.7 3.7 
   1 ,2,4-Trichlorobenzene  2.05 / 2.06  0.563 / 0.566  4.2 / 4.2 4.2 
   n-Butylbenzene 2.66 / 2.67   0.703 / 0.705  4.6 / 4.6  4.6
   Fluoranthene  2.78 / 2.79  0.726 / 0.728  5.1 / 5.1  5.1
   Triphenylamine  4.28 / 4.28  0.941 / 0.941  5.7 / 5.7  5.7
   DDT  6.03 / 6.03  1.104 / 1.104  6.5 / 6.5  6.5
           

 Test item

  Component 1 (ca. 74.4%)  2.27 / 2.26  0.619 / 0.617  4.4 / 4.4  4.4
   Component 2 (ca. 10.8%)  6.18 / 6.19  1.115 / 1.116   6.5 / 6.5

 6.5
   Component 3 (ca.8.0%)  2.99 / 2.99 0.763 / 0.763   5.0 / 5.0  5.0
   Component 4 (ca. 3.0%)  17.14 / 17.22  1.579 / 1.581  8.5/ 8.5  8.5
   Component 5 (ca. 1.7%  8.74 / 8.75 1.276 / 1.276   7.2 / 7.2  7.2

Remark: Log Pow values for Components 2, 4 and 5 were calculated by extrapolation.

Remark: Three other substance components could not be detected due to their low concentrations.

Applicant's summary and conclusion

Conclusions:
The log Pow values for the main substance constituents (ca. 74.4% and ca. 10.8%) were determined to be 4.4 and 6.5, respectively. A log Pow range of 5.0 - 8.5 was determined for three impurities (each < 10%).
Executive summary:

The partition coefficient (n-octanol/water) of the substance was determined using the HPLC method. The study was performed in accordance with OECD 117 and in compliance with GLP.

An UPLC-UV system was used with 65/35 (v/v) acetonitrile/water as mobile phase. The reference substances were detected by UV (210 nm) and the substance was detected by MS.

Thiourea was used as unretained substance. For the construction of the regression line, six references substances (log Pow range at 20°C: 3.7 - 6.5 (OECD TG 117)) were used.

The log Pow values for the main substance constituents (ca. 74.4% and ca. 10.8%) were determined to be 4.4 and 6.5, respectively. A log Pow range of 5.0 - 8.5 was determined for three impurities (each < 10%).