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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
April 27, 2020 - April 27, 2020
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
guideline study with acceptable restrictions

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2020
Report date:
2021

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
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:
Reaction products of 2,2'-(1,3-phenylenebis(oxy))diethanol with 2-(phenoxymethyl)oxirane and 2-isocyanatoethyl methacrylate
Cas Number:
1431303-59-1
Molecular formula:
Not assigned for UVCB substance.
IUPAC Name:
Reaction products of 2,2'-(1,3-phenylenebis(oxy))diethanol with 2-(phenoxymethyl)oxirane and 2-isocyanatoethyl methacrylate
Specific details on test material used for the study:
SOURCE OF TEST MATERIAL
- Source and lot/batch number of test material: LOT# 6252020
- Expiration date of the lot/batch: 9/30/2021
- Purity test date:10/21/2019



Study design

Analytical method:
high-performance liquid chromatography
photometric method

Results and discussion

Partition coefficientopen allclose all
Key result
Type:
log Pow
Partition coefficient:
2.9
Temp.:
22 °C
Remarks on result:
other: For isomer ER1GP-IEM, pH not measured
Key result
Type:
log Pow
Partition coefficient:
4.3
Temp.:
22 °C
Remarks on result:
other: for isomer ER2GP-IEM, pH not measured.
Key result
Type:
log Pow
Partition coefficient:
5.6
Temp.:
22 °C
Remarks on result:
other: for isomer ER3GP-IEM, pH not measured.
Key result
Type:
log Pow
Partition coefficient:
6.9
Temp.:
22 °C
Remarks on result:
other: Extrapolated result for isomer ER4GP-IEM, pH not measured.
Details on results:
ERGP-IEM is a UVCB substance with four main isomeric mixturese. Duplicate analysis was performed. The retention times ranged from 1.25 - 8.59 minutes for the four main isomeric mixtures.
The calculated logKow was 2.9 for ER1GP-IEM, 4.3 for ER2GP-IEM, 5.6 for ER3GP-IEM and 6.9 for ER4GP-IEM at 22 °C. The log Kow value for ER4GP-IEM exceeded the highest Log Kow value in the reference substances, thus is an extrapolated value. The Kow values calculated from the log Kow were 772 (RPD=5.4%) for ER1GP-IEM, 17900 (RSD=2.3%) for ER2GP-IEM, 377000 (RSD=2.1%) for ER3GP-IEM, and 7440000 (RPD=0.93%) for ER4GP-IEM.

Any other information on results incl. tables

Table 1. Log Kow determination for ERGP-IEM using HPLC method

Substances

 

Tr (min)

k

log k

log Kow

Formamide (T0)

0.562

 

 

 

 

 

 

 

 

Aniline

0.745

0.326

-0.487

0.9

Anisole

1.06

0.886

-0.525

2.1

Toluene

1.41

1.51

0.179

2.7

Benzophenone

1.28

1.28

0.106

3.2

Diphenyl ethe

1.86

2.31

0.364

4.2

Triphenylamine

4.37

6.78

0.831

5.7

 

 

 

 

 

ER1GP-IEM (rep 1)

1.26

1.24

0.0941

2.9

ER1GP-IEM (rep 2)

1.25

1.22

0.0879

2.9

ER1GP-IEM average

 

 

 

2.9

ER2GP-IEM (rep 1)

2.17

2.86

0.457

4.3

ER2GP-IEM (rep 2)

2.16

2.84

0.454

4.3

ER2GP-IEM average

 

 

 

4.3

ER3GP-IEM (rep 1)

4.19

6.46

0.810

5.6

ER3GP-IEM (rep 2)

4.17

6.42

0.808

5.6

ER3GP-IEM average

 

 

 

5.6

ER4GP-IEM (rep 1)

8.59

14.3

1.15

6.9#

ER4GP-IEM (rep 2)

8.57

14.2

1.15

6.9#

ER4GP_IEM average

 

 

 

6.9#

#Extrapolated value. The largest logKowvalue of the reference substances is 5.7.

Applicant's summary and conclusion

Conclusions:
The log Kow values of the four main isomeric mixtures of ERGP-IEM were 2.9 for ER1GP-IEM, 4.3 for ER2GP-IEM, 5.6 for ER3GP-IEM and 6.9 for ER4GP-IEM.
Executive summary:

The partition coefficient n-octanol/water of ERGP-IEM was determined according to OECD Guideline 117 “Partition Coefficient (n-Octanol/Water): High Performance Liquid Chromatography (HPLC) Method.

For the test system, the calibration equation was established using six reference substances with known log Kow values of 0.9 - 5.7. The analysis was performed on a C18 column and with mobile phase of 75: 25 acetonitrile: water at 22 °C. ERGP-IEM is a UVCB substance with four main isomeric mixtures (>10%). Under the test condition, the log Kow values of the four main isomeric mixtures of ERGP-IEM were 2.9 for ER1GP-IEM, 4.3 for ER2GP-IEM, 5.6 for ER3GP-IEM and 6.9 for ER4GP-IEM.

This is a guideline study conducted under GLP. However, the reference substances are approved for use in the method but bear very little structural similarity to the test substance. Therefore, this study is considered reliable with acceptable restriction.