Registration Dossier

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:
2014
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
Name:
Unnamed
Type:
Constituent
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

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