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:
accepted calculation method

Data source

Reference
Reference Type:
other: unpublished calculation
Title:
Unnamed
Report Date:
2018

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.
This 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).
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent

Results and discussion

Partition coefficient
Key result
Type:
log Pow
Partition coefficient:
16.24
Temp.:
25 °C
Remarks on result:
other: The substance is within the applicability domain of the model

Any other information on results incl. tables

The molecular weight within range of training and validation set.

1. KOWWIN Program (v1.68) Results:

Log Kow(version 1.68 estimate): 16.24

TYPE 

 NUM

       LOGKOW FRAGMENT DESCRIPTION        

 COEFF 

 VALUE

Frag 

 3 

 -CH3   [aliphatic carbon]               

 0.5473 

 1.6419

Frag 

 33 

 -CH2-  [aliphatic carbon]               

 0.4911 

 16.2063

Frag 

 1 

 -N<    [aliphatic attach]               

-1.8323 

 -1.8323

Const

    

 Equation Constant                        

        

 0.2290

Log Kow  = 16.2449

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

Model:

KOWWIN v1.68

Substance:

see "Test material information"

CAS:

102-87-4

SMILES:

see "Test material information"

Molecular Weight:

522.01

 

 

 

 

 

 

 

 

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

33

-N<

[aliphatic attach]

-1.8323

4

308

6

2304

1

 

Part 2: Correction Factors

Not applicable as no correction factors were used.

 

Applicant's summary and conclusion

Conclusions:
The partition coefficient of substance was estimated to be log Pow= 16.24 at 25°C