Registration Dossier

Diss Factsheets

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: 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other: unpublished calculation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 verion 4.11, online query 26.08.2014
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

Constituent 1
Chemical structure
Reference substance name:
3-isopropoxypropylamine
EC Number:
220-816-2
EC Name:
3-isopropoxypropylamine
Cas Number:
2906-12-9
Molecular formula:
C6H15NO
IUPAC Name:
3-(propan-2-yloxy)propan-1-amine
Details on test material:
- Substance type: organic
- Physical state: liquid

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0.49
Temp.:
25 °C
Remarks on result:
other: pH not determinable because determination based on modelisation

Any other information on results incl. tables

The substance is within the applicability domain of the model.

1) KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): 0.49

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 

 1 

 -CH    [aliphatic carbon]               

 0.3614 

 0.3614

Frag 

 1 

 -O-    [oxygen, aliphatic attach]       

-1.2566 

 -1.2566

Frag 

 1 

 -NH2   [aliphatic attach]               

-1.4148 

 -1.4148

Const

    

 Equation Constant                        

        

 0.2290

Log Kow  =  0.4869

 

 

 

 

 

2) Assessment of estimation domain (molecular weight, fragments, correction factors):

Applicability Domain of KOWWIN v1.68

 

 

 

 

 

 

Model:

KOWWIN v1.68

CAS:

 2906 -12 -9

SMILES:

 O(CCCN)C(C)C

Molecular Weight:

117.19

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

2

-CH2-

[aliphatic carbon]

0.4911

18

1083

28

7051

3

-CH

[aliphatic carbon]

0.3614

16

460

23

3864

1

-O-

[oxygen, aliphatic attach]

-1.2566

5

108

12

1235

1

-NH2

[aliphatic attach]

1.4148

2

294

4

1179

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

.

Applicant's summary and conclusion

Conclusions:
The partition coefficient of test substance was estimated to be logPow= 0.49 at 25°C