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Diss Factsheets

Physical & Chemical properties

Partition coefficient

Currently viewing:

Administrative data

Endpoint:
partition coefficient
Type of information:
migrated information: read-across from supporting substance (structural analogue or surrogate)
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable, well documented publication which meets basic scientific principles

Data source

Referenceopen allclose all

Reference Type:
other: EU Risk Assessment
Title:
European Union Risk Assessment Report 1,3-BUTADIENE, CAS No: 106-99-0, EINECS No:203-450-8
Author:
[ECB] European Chemicals Bureau
Year:
2002
Bibliographic source:
published; It can be accessed through the Europa Server (http://europa.eu.int).
Reference Type:
publication
Title:
No information
Author:
Banerjee S & Howard PH
Year:
1988
Bibliographic source:
Environ. Sci. Technol. 22: 839-841
Reference Type:
review article or handbook
Title:
Substituent Constants for Correlation Analysis in Chemistry and Biology
Author:
Hansch C & Leo AJ
Year:
1979
Bibliographic source:
John Wiley and Sons
Reference Type:
publication
Title:
Partition coefficients of simple organic compounds
Author:
Sangster J
Year:
1989
Bibliographic source:
J. Phys. Chem. Ref. Data 18: 1111-1229

Materials and methods

Principles of method if other than guideline:
EU Risk Assessment on the major component of C4 Hydrocarbons: 1,3-Butadiene
GLP compliance:
not specified
Type of method:
other: EU Risk Assessment on the major component of C4 Hydrocarbons: 1,3-Butadiene
Partition coefficient type:
octanol-water

Test material

Constituent 1
Chemical structure
Reference substance name:
Buta-1,3-diene
EC Number:
203-450-8
EC Name:
Buta-1,3-diene
Cas Number:
106-99-0
Molecular formula:
C4H6
IUPAC Name:
buta-1,3-diene
Details on test material:
- Name of test material (as cited in study report): 1,3-butadiene
- CAS number: 106-99-0
- EINECS number: 203-450-8

Study design

Analytical method:
not specified

Results and discussion

Partition coefficientopen allclose all
Type:
log Pow
Partition coefficient:
ca. 1.85
Type:
log Pow
Partition coefficient:
ca. 1.902
Type:
log Pow
Partition coefficient:
ca. 2.22
Type:
log Pow
Partition coefficient:
ca. 1.99

Any other information on results incl. tables

EU Risk Assessment on the major component of C4 Hydrocarbons: 1,3-Butadiene: Value of log Pow=2.22 was calculated by Banerjee and Howard (1988) utilized the UNIFAC-derived activity coefficient, to which a simple correction regression was applied. The method was validated using experimental data from Hansch and Leo (1979) (log Pow= 1.99), which showed that compounds on the extreme ends of the Kow scale were most sensitive to errors in estimation. Value of logPow=1.902 was calculated by Huls (company data unpublished, 1989) using the Medchem program and has been validated for pure, non-ionic substances (Huls, 1989, unpublished). Value of log Pow=1.85 is experimental and was reported by Huls (company unpublished data, 1989). Value of logPow=1.99±0.1 was also reported by Sangster (1989) as an experimental value.

Applicant's summary and conclusion

Executive summary:

Octanol/water partition coefficient of the major component of C4 Hydrocarbons: 1,3-butadiene was reported in EU Risk Assessment Report (2002) as having values of log Pow from1.85 to 1.99 (experimental values according to different literature sources) and log Pow from 1.902 to 2.22 (calculated values according to different literature sources).