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EC number: 610-698-4 | CAS number: 51575-61-2
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: 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:
- no
- Type of method:
- other: QSAR calculation
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- (2E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylprop-2-enal
- EC Number:
- 610-698-4
- Cas Number:
- 51575-61-2
- Molecular formula:
- C10 H16 O3
- IUPAC Name:
- (2E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylprop-2-enal
- Details on test material:
- - Name of test material (as cited in study report): 2-Propenal, 3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methyl-, (2E)-
- Smiles notation: CC(C(=O))=CC1OCC(C)(C)CO1
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 1.298
- Temp.:
- 25 °C
- Remarks on result:
- other: QMRF and QPRF document included
Any other information on results incl. tables
SMILES : CC(C(=O))=CC1OCC(C)(C)CO1
CHEM :
MOL FOR: C10 H16 O3
MOL WT : 184.24
TYPE |
NUM |
LOGKOW FRAGMENT DESCRIPTION |
COEFF |
VALUE |
Frag |
3 |
-CH3 [aliphatic carbon] |
0.5473 |
1.6419 |
Frag |
2 |
-CH2- [aliphatic carbon] |
0.4911 |
0.9822 |
Frag |
1 |
-CH [aliphatic carbon] |
0.3614 |
0.3614 |
Frag |
2 |
=CH- or =C< [olefinc carbon] |
0.3836 |
0.7672 |
Frag |
2 |
-O- [oxygen, aliphatic attach] |
-1.2566 |
-2.5132 |
Frag |
1 |
-CHO [aldehyde, aliphatic attach] |
-0.9422 |
-0.9422 |
Frag |
1 |
-tert Carbon [3 or more carbon attach] |
0.2676 |
0.2676 |
Factor |
1 |
C-O-C-O-C structure correction |
0.5036 |
0.5036 |
Const |
|
Equation Constant |
0.2290 |
|
Log Kow = 1.2975 |
||||
Applicant's summary and conclusion
- Executive summary:
Applicability Domain of KOWWIN v1.68
Model:
KOWWIN v1.68
Substance:
CAS:
51575-61-2
SMILES:
CC(C(=O))=CC1OCC(C)(C)CO1
Molecular Weight:
184,24
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
20
7413
3
-CH2-
[aliphatic carbon]
0,4911
18
1083
28
7051
2
-CH
[aliphatic carbon]
0,3614
16
460
23
3864
1
=CH- or =C<
[olefinc carbon]
0,3836
10
239
10
1847
2
-O-
[oxygen, aliphatic attach]
-1,2566
5
108
12
1235
2
-CHO
[aldehyde, aliphatic attach]
-0,9422
1
8
2
30
1
-tert Carbon
[3 or more carbon attach]
0,2676
4
130
8
1381
1
Part 2: Correction Factors
Correction Factor Descriptor
Coef
Training Set
Validation Set
No. of instances of each correction factor for the current substance
Max
Number
Max
Number
.
C-O-C-O-C structure correction
0,5036
3
24
4
270
1
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