2,5-dimethylhexyne-2,5-diol

Partition coefficient

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: 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:

2,5-dimethylhexyne-2,5-diol

EC Number:

205-533-4

EC Name:

2,5-dimethylhexyne-2,5-diol

Cas Number:

142-30-3

Molecular formula:

C8H14O2

IUPAC Name:

2,5-dimethylhex-3-yne-2,5-diol

Details on test material:

- Name of test material (as cited in study report): 3-Hexyne-2,5-diol, 2,5-dimethyl-
- Smiles notation: OC(C#CC(O)(C)C)(C)C

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

0.81

Temp.:

25 °C

Remarks on result:

other: QMRF and QPRF document included

Any other information on results incl. tables

SMILES : OC(C#CC(O)(C)C)(C)C

CHEM  : 3-Hexyne-2,5-diol, 2,5-dimethyl-

MOL FOR: C8 H14 O2

MOL WT : 142.20

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	4	-CH3[aliphatic carbon]	0.5473	2.1892
Frag	2	#C [acetylenic carbon]	0.1334	0.2668
Frag	2	-OH [hydroxy, aliphatic attach]	-1.4086	-2.8172
Frag	2	-tert Carbon [3 or more carbon attach]	0.2676	0.5352
Factor	1	Multi-alcohol correction	0.4064	0.4064
Const		Equation Constant		0.2290
Log Kow = 0.8094

Applicant's summary and conclusion

Executive summary:

Applicability Domain of KOWWIN v1.68
Model:	KOWWIN v1.68
Substance:	3-Hexyne-2,5-diol, 2,5-dimethyl-
CAS:	142 -30 -3
SMILES:	OC(C#CC(O)(C)C)(C)C
Molecular Weight:	142.2

 

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.

Fragment	Descriptor	Coef	Training Set		Validation Set		No. of instances of each fragment for the current substance
-CH3	[aliphatic carbon]	0,5473	13	1401	20	7413	4
#C	[acetylenic carbon]	0,1334	2	17	6	126	2
-OH	[hydroxy, aliphatic attach]	-1,4086	6	187	9	1525	2
-tert Carbon	[3 or more carbon attach]	0,2676	4	130	8	1381	2
Multi-alcohol correction		0,4064	1	97	1	499	1