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): -
- Smiles notation: C(C)(C)(C)c1cc(C)c(CC(#N))c(C)c1

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
4.566
Temp.:
25 °C
Remarks on result:
other: QMRF and QPRF document included

Any other information on results incl. tables

SMILES : C(C)(C)(C)c1cc(C)c(CC(#N))c(C)c1

CHEM :

MOL FOR: C14 H19 N1

MOL WT : 201.31

TYPE

NUM

LOGKOW FRAGMENT DESCRIPTION

COEFF

VALUE

 Frag 

 5

-CH3   [aliphatic carbon]               

0.5473

2.7365

 Frag 

 1

-CH2-  [aliphatic carbon]               

0.4911

0.4911

 Frag 

 6

Aromatic Carbon         

0.2940

1.7640

 Frag 

 1

-C#N   [cyano, aliphatic attach]        

-0.9218 

-0.9218 

 Factor

 1

-tert Carbon [3 or more carbon attach]  

 0.2676

0.2676

 Const

    

 Equation Constant                        

0.2290

                                                        Log Kow  =  4.5664

Applicant's summary and conclusion

Executive summary:

Applicability Domain of KOWWIN v1.68

 

Model:

KOWWIN v1.68

Substance:

(4-tert-butyl-2,6-dimethylphenyl)acetonitrile

CAS:

84803-57-6

SMILES:

C(C)(C)(C)c1cc(C)c(CC(#N))c(C)c1

Molecular Weight:

201,31

 

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

5

-CH2-

[aliphatic carbon]

0,4911

18

1083

28

7051

1

Aromatic Carbon

 

0,294

24

1790

30

8792

6

-C#N

[cyano, aliphatic attach]

-0,9218

2

19

3

134

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

.