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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Administrative data

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
key study
Study period:
31 August 1999 - 23 September 1999
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: This study has been performed according to OECD and EC guidelines and according to GLP principles.

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
1999
Report date:
1999

Materials and methods

Test guidelineopen allclose all
Qualifier:
according to guideline
Guideline:
OECD Guideline 107 (Partition Coefficient (n-octanol / water), Shake Flask Method)
Deviations:
no
Qualifier:
according to guideline
Guideline:
EU Method A.8 (Partition Coefficient)
Deviations:
no
GLP compliance:
yes
Type of method:
shake-flask method to: flask method
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
-
EC Number:
434-770-8
EC Name:
-
Cas Number:
55314-16-4
Molecular formula:
C10 H12 N2 O1
IUPAC Name:
3-(dimethylamino)-1-(pyridin-3-yl)prop-2-en-1-one
Details on test material:
Identification: STI571 Y5a
Test substance code: 1550515
Description: Brown solid
Batch: 992301
Purity: 98.6%
Test substance storage: In refrigerator in the dark
Stability under storage conditions: Stable
Expiry date: 01 July 2001

Study design

Analytical method:
high-performance liquid chromatography

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.26
Temp.:
20 °C
pH:
7.2
Details on results:
See tables below.

Any other information on results incl. tables

Individual measurements at pH 7:

 

Volume [ml]

Concentration after

equilibrium1

Total amount after

equilibrium

stock

solution2

n-octanol

water

n-octanol

[mg/l]

water

[mg/l]

n-octanol

[mg]

water

[mg]

 

 

 

 

 

 

 

2

4

6

701

388

4.20

2.33

2

4

6

707

392

4.24

2.35

 

 

 

 

 

 

 

2

2

8

786

436

3.15

3.49

2

2

8

4

4

4

4

 

 

 

 

 

 

 

2

6

4

638

353

5.11

1.41

2

6

4

649

355

5.19

1.42

 

 

 

 

 

 

 

 

 

 

 

 

 

 

-

6

6

n.d.3

n.d.3

 

 

 

 

 

 

 

 

 

 

1      Mean of duplicate analysis. The maximum deviation between the responses was < 10%.

2      Analysed test substance concentration in the stock solution: 3270 mg/l (i.e. 6.54 mg per 2 ml).

3      No test substance peak was observed in the HPLC chromatograms.

4      Sample was lost during centrifugation


 

Partition coefficients (n-octanol/water) (Powand log Pow) of STI571 Y5A at pH 7:

 

Volume ratio

n-octanol:water

Pow

Log Pow

pH aqueous phase

 

 

 

 

1 : 1 (blank)

-

-

7.2

 

 

 

 

1 : 1

1.80

0.26

7.2

1 : 1

1.80

0.26

7.2

 

 

 

 

1 : 2

1.80

0.26

7.2

1 : 2

1

1

1

 

 

 

 

2 : 1

1.81

0.26

7.2

2 : 1

1.83

0.26

7.2

 

 

 

 

 

¹      Sample was lost during centrifugation.

 

All logarithms of the partition coefficients (n-octanol/water) did not differ more than 0.3 log units from the mean log Pow. Therefore, the partition coefficient was calculated as the mean value of all Pow-values.

Applicant's summary and conclusion

Conclusions:
The partition coefficient (n-octanol/water) of STI571 Y5A is 1.81 (log Pow= 0.26) at 20.5 ± 0.5°C.