Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
Justification for type of information:
1. SOFTWARE

EpiSuite 4.11

2. MODEL (incl. version number)

KOWWIN 1.68

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

CAS 2396-61-4

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

A detailed description is available in the helpfile of the software model.

5. APPLICABILITY DOMAIN

A detailed description of the methodology, estimation accuracy and domain is available in the helpfile of the software model.
The KOWWIN training and validation datasets can be downloaded from the Internet at: http://esc.syrres.com/interkow/KowwinData.htm

6. ADEQUACY OF THE RESULT

In the training set (s. above) the substance DIPROPYLENEGLYCOL (C6H14O3) is included. For this substance an experimental log Pow of 0,67 is reported,
whereas the estimated log Pow is 0,64. This shows the applicability of the model to this substance class.

Data source

Reference
Reference Type:
other: estimation software
Title:
EPI Suite (v4.1): KOWWIN v1.68 Programm
Author:
Estimation Programs Interface Suite for Microsoft Windows, v4.11
Year:
2012
Bibliographic source:
United States Environmental Protection Agency, Washington, DC, USA; November 2012

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: QSAR calculation according to REACH Guidance on QSARs R.6

Test material

Reference
Name:
Unnamed
Type:
Constituent
Test material form:
liquid
Specific details on test material used for the study:
SMILES: O(CCCO)CCCO

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
-0.49
Temp.:
25 °C
Remarks on result:
other: QSAR predicted Value

Any other information on results incl. tables

Log Kow(version 1.68 estimate): -0.49

SMILES : O(CCCO)CCCO

CHEM   : Bis(3-hydroxypropyl) ether

MOL FOR: C6 H14 O3

MOL WT : 134.18

-------+-----+--------------------------------------------+---------+--------

TYPE  | NUM |        LOGKOW FRAGMENT DESCRIPTION         |  COEFF  |  VALUE

-------+-----+--------------------------------------------+---------+--------

Frag  |  6  |  -CH2-   [aliphatic carbon]                | 0.4911  |  2.9466

Frag  |  2  |  -OH     [hydroxy, aliphatic attach]       |-1.4086  | -2.8172

Frag  |  1  |  -O-     [oxygen, aliphatic attach]        |-1.2566  | -1.2566

Factor|  1  |  Multi-alcohol correction                  | 0.4064  |  0.4064

Const |     |  Equation Constant                         |         |  0.2290

-------+-----+--------------------------------------------+---------+--------

                                                        Log Kow   =  -0.4918

Applicant's summary and conclusion