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Diss Factsheets

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
November 23, 1992 - November 24, 1992
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
guideline study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
1993
Report date:
1993

Materials and methods

Test guideline
Qualifier:
according to guideline
Guideline:
OECD Guideline 117 (Partition Coefficient (n-octanol / water), HPLC Method)
Version / remarks:
(1989)
Deviations:
no
GLP compliance:
yes
Type of method:
HPLC method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Reference substance name:
2,4-bis[N'-(4-methylphenyl)ureido]toluene
EC Number:
411-790-5
EC Name:
2,4-bis[N'-(4-methylphenyl)ureido]toluene
Cas Number:
54390-87-3
Molecular formula:
C23H24N4O2, C24H34N4O2
IUPAC Name:
3-(2-methyl-3-{[(4-methylphenyl)carbamoyl]amino}phenyl)-1-(4-methylphenyl)urea; 3-(2-methyl-5-{[(4-methylphenyl)carbamoyl]amino}phenyl)-1-(4-methylphenyl)urea; 3-{2-methyl-3-[(octylcarbamoyl)amino]phenyl}-1-(4-methylphenyl)urea
Test material form:
solid: particulate/powder
Details on test material:
- Name of test material (as cited in study report): KY-MA
- Lot/batch No.: 4HT059M
- Expiration date of the lot/batch: August 5, 1994
- Physical state: Light yellow solid
- Storage condition of test material: At room temperature in the dark

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
3.1
Temp.:
22 °C
Remarks on result:
other: For the largest peak (main constituent)
Type:
Pow
Partition coefficient:
1 259
Temp.:
22 °C
Remarks on result:
other: For the largest peak (main constituent)
Type:
log Pow
Partition coefficient:
2.7
Temp.:
22 °C
Remarks on result:
other: For peak 1
Type:
Pow
Partition coefficient:
501
Temp.:
22 °C
Remarks on result:
other: For peak 1
Type:
log Pow
Partition coefficient:
4.3
Temp.:
22 °C
Remarks on result:
other: For peak 3
Type:
Pow
Partition coefficient:
19 953
Temp.:
22 °C
Remarks on result:
other: For peak 3
Type:
log Pow
Partition coefficient:
4.6
Temp.:
22 °C
Remarks on result:
other: For peak 4
Type:
Pow
Partition coefficient:
39 811
Temp.:
22 °C
Remarks on result:
other: For peak 4
Details on results:
- In the HPLC chromatograms of the substance, one large peak and 3 smaller peaks were observed. No peaks were observed after approx. 7.7 minutes.
- The t0 was determined to be 1.17 minutes (mean of 2 measurements: 1.17 an 1.17)
- Linear regression analysis: Slope: 0.337; Intercept: -0.821; Correlation coefficient: 0.988 (n=6)
- Blank solutions showed no peaks at or close to the retention time of the substance peaks.

Any other information on results incl. tables

Reference substance

Mean retention time (n=2)

k’

Log k’

Benzylalcohol

1.47

0.256

-0.592

Toluene

3.09

1.641

0.215

1,4-dichlorobenzene

4.04

2.453

0.390

1,2,4-trichlorobenzene

6.59

4.632

0.666

Triphenylamine

14.02

10.983

1.041

2,4-DDT

20.42

16.453

1.216

Test Substance

Mean retention time (n=3)

k’

Log k’

Peak 1

2.56

1.188

0.075

Peak 2 (main constituent)

3.09

1.641

0.215

Peak 3

6.19

4.291

0.633

Peak 4

7.57

5.471

0.738

Applicant's summary and conclusion

Conclusions:
The log Pow for multi-consituent KY-MA ranges between 2.7 and 4.6. The log Pow for the main constituent was determined to be 3.1 at 22°C.
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 (1989) and in compliance with GLP.

An UPLC-UV system was used with75/25 (v/v) methanol/water as mobile phase and 210 nm as wavelength of detection. Formamide was used as unretained substance.

For the construction of the regression line, six references substances (log Pow range at 20°C: 1.1 - 6.2 (OECD TG 117)) were used.

Each of the three chromatograms of the substance showed one major peak and three smaller peaks. Test temperature: 22°C.

Substituting the mean retention times in the regression line yielded log Pow values of 3.1 for the major peak (main constituent), and 2.7 - 4.6 for the other three peaks.