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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
other distribution data
Type of information:
calculation (if not (Q)SAR)
Remarks:
Migrated phrase: estimated by calculation
Adequacy of study:
key study
Study period:
2007
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Acceptable, well-documented publication/study report which meets basic scientific principles
Cross-referenceopen allclose all
Reason / purpose for cross-reference:
reference to same study
Reason / purpose for cross-reference:
reference to other study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2007

Materials and methods

Principles of method if other than guideline:
Calculation with Log Kow v1.67
GLP compliance:
no
Type of study:
other: Calculation with Log Kow v1.67
Media:
other: Calculation with Log Kow v1.67

Test material

Constituent 1
Reference substance name:
n-Butanal
IUPAC Name:
n-Butanal
Constituent 2
Reference substance name:
000123-72-8
Cas Number:
000123-72-8
IUPAC Name:
000123-72-8
Details on test material:
No further details

Results and discussion

Any other information on results incl. tables

Calculation result: log Kow = 0.82

[ Exp Log P:  0.88; Exp Ref  :  Hansch, C et al. (1995) ]

-------+-----+----------------------------------------------------------------+---------+--------
 TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE
-------+-----+----------------------------------------------------------------+---------+--------
 Frag  |  1  |  -CH3    [aliphatic carbon]                  | 0.5473  |  0.5473
 Frag  |  2  |  -CH2-   [aliphatic carbon]                  | 0.4911  |  0.9822
 Frag  |  1  |  -CHO    [aldehyde, aliphatic attach]       |-0.9422  | -0.9422
 Const |     |  Equation Constant                           |         |  0.2290
-------+-----+----------------------------------------------------------------+---------+--------
                                                         Log Kow   =   0.8163

Applicant's summary and conclusion

Conclusions:
Log Kow  =  0.8163
Executive summary:

A calculation with Log Kow v1.67 was carried out the results were the following:

[ Exp Log P: 0.88;Exp Ref : Hansch, C et al. (1995) ]

-------+-----+----------------------------------------------------------------+---------+--------
 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE
-------+-----+----------------------------------------------------------------+---------+--------
 Frag | 1 | -CH3   [aliphatic carbon]                 | 0.5473 | 0.5473
 Frag | 2 | -CH2-  [aliphatic carbon]                 | 0.4911 | 0.9822
 Frag | 1 | -CHO   [aldehyde, aliphatic attach]      |-0.9422 | -0.9422
 Const |    | Equation Constant                          |        | 0.2290
-------+-----+----------------------------------------------------------------+---------+--------
                                                        Log Kow  =  0.8163