Registration Dossier
Registration Dossier
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EC number: 209-693-6 | CAS number: 590-90-9
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- other: QSAR estimation. Model software freely available. Adequate for assessment
- Justification for type of information:
- QSAR prediction: migrated from IUCLID 5.6
Data source
Reference
- Reference Type:
- other: QSAR
- Title:
- Estimation Program Interface (EPI) Suite (KOWWIN version 1.68)
- Author:
- Environmental Protection Agency (US)
- Year:
- 2 014
- Bibliographic source:
- US EPA. 2014. Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11. United States Environmental Protection Agency, Washington, DC, USA.
Materials and methods
- Principles of method if other than guideline:
- KOWWIN:Estimates the log octanol-water partition coefficient, log KOW, of chemicals using an atom/fragment contribution method.
- GLP compliance:
- not specified
- Type of method:
- other: QSAR calculation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- 4-hydroxybutan-2-one
- EC Number:
- 209-693-6
- EC Name:
- 4-hydroxybutan-2-one
- Cas Number:
- 590-90-9
- Molecular formula:
- C4H8O2
- IUPAC Name:
- 4-hydroxybutan-2-one
- Details on test material:
- - Name of test material (as cited in study report): 2-Butanone, 4-hydroxy-
- Smiles notation: O=C(CCO)C
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- -1.209
- Temp.:
- 25 °C
- Remarks on result:
- other: QMRF and QPRF document included
Any other information on results incl. tables
Log Kow(version 1.68 estimate): -1.2087
SMILES : O=C(CCO)C
CHEM : 2-Butanone, 4-hydroxy-
MOL FOR: C4 H8 O2
MOL WT : 88.11
| 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 | -OH [hydroxy, aliphatic attach] | -1.4086 | -1.4086 |
| FRAG | 1 | -C(=O)- [carbonyl, aliphatic attach] | -1.5586 | -1.5586 |
| Const | Equation constant | 0.2290 | ||
| Log KOW = | -1.2087 |
Applicant's summary and conclusion
- Executive summary:
Applicability Domain of KOWWIN v1.68
Model:
KOWWIN v1.68
Substance:
2-Butanone, 4-hydroxy-
CAS:
590 -90 -9
SMILES:
O=C(CCO)C
Molecular Weight:
88.11
Molecular weight
Minimum
Maximum
Average
Training set
18,02
719,92
199,98
Validation set
27,03
991,15
258,98
Assessment of molecular weight
Molecular weight within range of training and validation set.
Appendix D: KOWWIN Fragments, Correction Factors, Coefficients and Frequency
The Tables below lists KOWWIN Fragment and Correction Factor descriptors with their coefficient values (Coef).
Max = maximum number of the fragment or correction factor that occurs in any individual compound
Number = the number of individual compounds having the fragment or correction factor in the dataset
The training dataset includes a total of 2447 compounds.
The validation dataset includes a total of 10946 compounds.
Part 1: Fragments
Fragment
Descriptor
Coef
Training Set
Validation Set
No. of instances of each fragment for the current substance
Max
Number
Max
Number
-CH3
[aliphatic carbon]
0,5473
13
1401
28
7413
1
-CH2 -
[aliphatic carbon]
0,4911
18
1083
28
7051
2
-OH
[hydroxy, aliphatic attach]
-1,4086
6
187
9
1525
1
-C(=O)- [carbonyl, aliphatic attach] -1,5586 2 54 2 241 1 Part 2: Correction Factors
Correction Factor Descriptor
Coef
Training Set
Validation Set
No. of instances of each fragment for the current substance
Max
Number
Max
Number
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