Registration Dossier
Registration Dossier
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EC number: 926-056-4 | CAS number: 914917-99-0
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- supporting study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: The calculation was using the scientific acceptable software program as recommended in Guideline under REACH Regulation (EC) No 1907/2006
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- EPI Suite Results For CAS
- Bibliographic source:
- EPI Suite version 4.11, online query 26.09.2014
- Report date:
- 2014
Materials and methods
- Principles of method if other than guideline:
- The calculation was based on fragment method using KOWWIN (v1.68) module of software EPI Suite v.4.11
- GLP compliance:
- no
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 6-({[4-(prop-2-enoyloxy)butoxy]carbonyl}oxy)naphthalene-2-carboxylic acid
- EC Number:
- 926-056-4
- Cas Number:
- 914917-99-0
- Molecular formula:
- C19H18O7
- IUPAC Name:
- 6-({[4-(prop-2-enoyloxy)butoxy]carbonyl}oxy)naphthalene-2-carboxylic acid
- Details on test material:
- - Substance type: organic
- Physical state: solid
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 3.88
- Temp.:
- 25 °C
- Remarks on result:
- other: non-ionized form
Any other information on results incl. tables
KOWWIN Program (v1.68) Results: |
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Log Kow(version 1.68 estimate): 3.88 |
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TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
4 |
-CH2- [aliphatic carbon] |
0.4911 |
1.9644 |
Frag |
1 |
=CH2 [olefinic carbon] |
0.5184 |
0.5184 |
Frag |
1 |
=CH- or =C< [olefinc carbon] |
0.3836 |
0.3836 |
Frag |
10 |
Aromatic Carbon |
0.2940 |
2.9400 |
Frag |
1 |
|
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|
-COOH [acid, aromatic attach] |
-0.1186 |
-0.1186 |
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Frag |
1 |
-C(=O)O [ester, aliphatic attach] |
-0.9505 |
-0.9505 |
Frag |
1 |
-OC(=O)O- [carbonate,aliphatic attach] |
-1.0900 |
-1.0900 |
Const |
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Equation Constant |
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0.2290 |
Log Kow = 3.8763 |
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Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of test substance was estimated to be log Pow= 3.88 at 25°C
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