Registration Dossier
Registration Dossier
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EC number: 254-296-3 | CAS number: 39108-47-9
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:
- accepted calculation method
- Justification for type of information:
- The QSPR software complies with the OECD principles which stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318).
Data source
Reference
- Reference Type:
- other: unpublished calculation
- Title:
- EPI Suite Results For CAS
- Bibliographic source:
- EPI Suite version 4.11, Copyright 2000-2012 United States Environmental Protection Agency for EPI SuiteTM, online query 02.09.2015
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:
- 1-butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxonicotinonitrile
- EC Number:
- 254-296-3
- EC Name:
- 1-butyl-1,2-dihydro-6-hydroxy-4-methyl-2-oxonicotinonitrile
- Cas Number:
- 39108-47-9
- Molecular formula:
- C11H14N2O2
- IUPAC Name:
- 1-butyl-6-hydroxy-4-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
- Details on test material:
- - Substance type: organic
- Physical state: solid
Constituent 1
Results and discussion
Partition coefficient
- Key result
- Type:
- log Pow
- Partition coefficient:
- 1.4
- Temp.:
- 25 °C
- Remarks on result:
- other: estimated
Any other information on results incl. tables
KOWWIN Program (v1.68) Results:
==========================
Log Kow(version 1.68 estimate): 1.40
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
2 |
-CH3 [aliphatic carbon] |
0.5473 |
1.0946 |
Frag |
3 |
-CH2- [aliphatic carbon] |
0.4911 |
1.4733 |
Frag |
4 |
=CH- or =C< [olefinc carbon] |
0.3836 |
1.5344 |
Frag |
1 |
-N< [aliphatic attach] |
-1.8323 |
-1.8323 |
Frag |
1 |
-C#N [cyano, aliphatic attach] |
-0.9218 |
-0.9218 |
Frag |
1 |
-C(=O)N [aliphatic attach] |
-0.5236 |
-0.5236 |
Frag |
1 |
-OH [alcohol, olefinic attach] |
-0.8855 |
-0.8855 |
Factor |
1 |
C-(C#N)-C(=O)N structure correction |
1.2295 |
1.2295 |
Const |
|
Equation Constant |
|
0.2290 |
Log Kow = 1.3976
Applicant's summary and conclusion
- Conclusions:
- The partition coefficient of substance was estimated to be logPow= 1.4 at 25°C
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