2,4-xylenol

Partition coefficient

Administrative data

Endpoint:

partition coefficient

Type of information:

(Q)SAR

Remarks:

Migrated phrase: estimated by calculation

Adequacy of study:

key study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Established software and peer reviewed article.

Justification for type of information:

1. SOFTWARE

EPI-Suite 4.11

2. MODEL (incl. version number)

KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL

c1(O)c(C)cc(C)cc1

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

Available in On-Line KOWWIN™ User's Guide

5. APPLICABILITY DOMAIN

Many Phenols are in the trainingsset of the model, including 3,4-, 2,5- and 2,4-Xylenol

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]

The Result is supported by experimental result.

Data source

Reference

Reference 1

Reference Type:

other company data

Title:

Unnamed

Year:

2015

Reference 2

Reference Type:

publication

Title:

Exploring QSAR - Hydrophobic, Electronic, and Steric Constants

Author:

Hansch, C.; Leo, A.; Hoekmann, D.

Year:

1995

Bibliographic source:

American Chemical Society, 1995

Materials and methods

Test guideline

Qualifier:

no guideline followed

Principles of method if other than guideline:

The Log Kow was estimated with the EPO-Suite 4.11 (KOWWIN 1.68).

GLP compliance:

no

Type of method:

other: calculation

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

2,4-xylenol

EC Number:

203-321-6

EC Name:

2,4-xylenol

Cas Number:

105-67-9

Molecular formula:

C8H10O

IUPAC Name:

2,4-dimethylphenol

Results and discussion

Partition coefficient

Partition coefficient 1

Type:

log Pow

Partition coefficient:

2.61

Temp.:

25 °C

Remarks on result:

other: KOWWIN 1.68

Partition coefficient 2

Type:

log Pow

Partition coefficient:

2.3

Temp.:

25 °C

Remarks on result:

other: Hansch et. al.

Details on results:

Log Kow(version 1.68 estimate): 2.61

Experimental Database Structure Match:
Name : 2,4-DIMETHYLPHENOL
CAS Num : 000105-67-9
Exp Log P: 2.30
Exp Ref : HANSCH,C ET AL. (1995)

SMILES : Oc(c(cc(c1)C)C)c1
CHEM : Phenol, 2,4-dimethyl-
MOL FOR: C8 H10 O1
MOL WT : 122.17
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH3 [aliphatic carbon] | 0.5473 | 1.0946
Frag | 6 | Aromatic Carbon | 0.2940 | 1.7640
Frag | 1 | -OH [hydroxy, aromatic attach] |-0.4802 | -0.4802
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.6074