2-methylhydroquinone

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: The calculation was using the scientific acceptable software program as recommended in Guideline under REACH Regulation (EC) No 1907/2006.

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference Type:

other: unpublished calculation

Title:

EPI Suite Results For CAS

Bibliographic source:

EPI Suite verion 4.10, online query 24.01.2013

Report date:

2013

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.4.10

GLP compliance:

no

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2-methylhydroquinone

EC Number:

202-443-7

EC Name:

2-methylhydroquinone

Cas Number:

95-71-6

Molecular formula:

C7H8O2

IUPAC Name:

2-methylbenzene-1,4-diol

Details on test material:

- Substance type: organic
- Physical state: solid

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

1.58

Temp.:

25 °C

Any other information on results incl. tables

The substance is within the applicability domain of the model.

1) KOWWIN Program (v1.68) Results:

===============================

Log Kow(version 1.68 estimate): 1.58

Experimental Database Structure Match:

Name    : 1,4-BENZENEDIOL, 2-METHYL-

CAS Num : 000095-71-6

Exp Log P: 0.91

Exp Ref : SANGSTER (1994)

 

SMILES : Oc(c(cc(O)c1)C)c1

MOL FOR: C7 H8 O2

MOL WT : 124.14

TYPE	NUM	LOGKOW FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	1	-CH3   [aliphatic carbon]	0.5473	0.5473
Frag	6	Aromatic Carbon	0.2940	1.7640
Frag	2	-OH    [hydroxy, aromatic attach]	-0.4802	-0.9604
Const		Equation Constant		0.2290
Log Kow  =  1.5799

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

Applicability Domain of KOWWIN v1.68
Model:	KOWWIN v1.68
CAS:	95-71-6
SMILES:	Oc(c(cc(O)c1)C)c1
Molecular Weight:	124.14
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	1
Aromatic Carbon		0.294	24	1790	30	8792	6
-OH	[hydroxy, aromatic attach]	-0.4802	3	193	4	611	2
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	.

Applicant's summary and conclusion

Conclusions:

The partition coefficient of test substance was estimated to be logPow= 1.58 at 25°C