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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

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

Constituent 1
Chemical structure
Reference substance name:
(4-tert-butyl-2,6-dimethylphenyl)acetonitrile
EC Number:
284-183-4
EC Name:
(4-tert-butyl-2,6-dimethylphenyl)acetonitrile
Cas Number:
84803-57-6
Molecular formula:
C14H19N
IUPAC Name:
2-(4-tert-butyl-2,6-dimethylphenyl)acetonitrile
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

.