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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

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Physical & Chemical properties

Partition coefficient

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Administrative data

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Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Original reference not available
Principles of method if other than guideline:
Method: other (measured)
Type:
log Pow
Partition coefficient:
0.22

migrated dataset

Endpoint:
partition coefficient
Type of information:
not specified
Adequacy of study:
other information
Reliability:
4 (not assignable)
Rationale for reliability incl. deficiencies:
other: Original reference not available; reference incomplete under "data source"
Principles of method if other than guideline:
Method: other (calculated): Leo, Hansch: Leo, A., CLOGP-3.63 (1991) Daylight, Chemical Information Systems Inc. Irvine, CA, USA
GLP compliance:
no
Type:
log Pow
Partition coefficient:
0.8

migrated dataset

Endpoint:
partition coefficient
Type of information:
calculation (if not (Q)SAR)
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Accepted calculation method
Principles of method if other than guideline:
KOWIN v. 1.67, 2000
GLP compliance:
no
Type of method:
other: calculation
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
1.21

Log Kow(version 1.67 estimate): 1.21

Experimental Database Structure Match:

Name : METHYL MALEATE

CAS Num : 000624-48-6

Exp Log P: 0.22

Exp Ref : HANSCH,C ET AL.(1995)

Experimental Database Structure Match:

Name : 2-BUTENEDIOIC ACID (E)-, DIMETHYL ESTER

CAS Num : 000624-49-7

Exp Log P: 0.74

Exp Ref : HANSCH,C ET AL.(1995)

SMILES : O=C(OC)C=CC(=O)OC

CHEM : 2-Butenedioic acid (Z)-, dimethyl ester

MOL FOR: C6 H8 O4

MOL WT : 144.13

-------+-----+--------------------------------------------+---------+--------

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

-------+-----+--------------------------------------------+---------+--------

Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946

Frag | 2 | =CH- or =C< [olefinc carbon] | 0.3836 | 0.7672

Frag | 2 | -C(=O)O [ester, aliphatic attach] |-0.9505 | -1.9010

Factor| 1 | -C(=O)-C=C-C(=O)- [aliphatic attachs] cor.| 1.0235 | 1.0235

Const | | Equation Constant | | 0.2290

-------+-----+--------------------------------------------+---------+--------

Log Kow = 1.2133

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
other information
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: Data from handbook or collection of data; adopted according to NITE (peer reviewed data base)
Principles of method if other than guideline:
secondary peer reviewed source, valid collection of data
GLP compliance:
not specified
Partition coefficient type:
octanol-water
Type:
log Pow
Partition coefficient:
0.22
Details on results:
measured
Temperature and pH are not reported. This value is designated by Hansch et al. (1995) as the preferred value.

Description of key information

The reported logKow values range from 0.22, 0.8 to 1.21. The value 0,22 is designated by Hansch et al. (1995) as the preferred value.


 

Key value for chemical safety assessment

Additional information