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

Partition coefficient

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

Test material information

Constituent 1

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	.