Oxydiethylene di(acetate)

Partition coefficient

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

KOWWIN 1.68, Included in EPI-Suite 4.11

2. MODEL (incl. version number)

KOWWIN 1.68

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

CAS: 628-68-2
SMILES : O=C(OCCOCCOC(=O)C)C
CHEM : Ethanol, 2,2'-oxybis-, diacetate
MOL FOR: C8 H14 O5
MOL WT : 190.20

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL

Available in the KOWWIN Help, in section “Methodology” and "Estimation Accuracy & Domain".

5. APPLICABILITY DOMAIN

- Descriptor domain: Available in the KOWWIN Help, in section "Estimation Accuracy & Domain".
- Structural and mechanistic domains: Available in the KOWWIN Help, in section "Estimation Accuracy & Domain".
The KOWWIN results window lists the fragments (and their numbers) found in the target chemical. Appendix D of the KOWWIN Help
gives the maximum number of fragments that occur in any individual compound of the training set.
- Similarity with analogues in the training set: comparable substances are in the trainingset: 3-46-6 DIPROPYLENEGLYCOL,
108-65-6 Propyleneglycolmethylether acetate and several other glycols and acetic esters

6. ADEQUACY OF THE RESULT

For the scope of the registration as an intermediate it is not required to make a new study on this endpoint. Together with data from
other sources and with data for similar substances the results of the method are valid and can be used for the classification and labelling
(eco-tox-section) and for risk assessment.

Data source

Reference

Title:

EPI-Suite Version 4.11

Year:

2012

Bibliographic source:

KOWWIN 1.68 - Meylan and Howard (1995)

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6, 2008

Principles of method if other than guideline:

KOWWIN 1.68 - Meylan and Howard (1995), Atom / Fragment contribution method for estimating octanol-water partion coefficients J. Pharm. Sci 84: 83-9

GLP compliance:

no

Type of method:

calculation method (fragments)

Partition coefficient type:

octanol-water

Test material

Test material information

Constituent 1

Reference substance name:

Oxydiethylene di(acetate)

EC Number:

211-049-4

EC Name:

Oxydiethylene di(acetate)

Cas Number:

628-68-2

Molecular formula:

C8H14O5

IUPAC Name:

2-[2-(acetyloxy)ethoxy]ethyl acetate

Test material form:

liquid

Details on test material:

CAS: 628-68-2
SMILES: O=C(OCCOCCOC(=O)C)C

Results and discussion

Partition coefficient

Type:

log Pow

Partition coefficient:

0.13

Temp.:

25 °C

Remarks on result:

other: pH not relevant (neutral, non ionic substance)

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

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

 

                 Log Kow(version 1.68 estimate): 0.13

 

SMILES : O=C(OCCOCCOC(=O)C)C

CHEM  : Ethanol, 2,2'-oxybis-, diacetate

MOL FOR: C8 H14 O5

MOL WT : 190.20

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

 TYPE | NUM |       LOGKOW FRAGMENT DESCRIPTION        | COEFF | VALUE

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

 Frag | 2 | -CH3   [aliphatic carbon]               | 0.5473 | 1.0946

 Frag | 4 | -CH2-  [aliphatic carbon]               | 0.4911 | 1.9644

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

 Frag | 2 | -C(=O)O [ester, aliphatic attach]       |-0.9505 | -1.9010

 Const |    | Equation Constant                        |        | 0.2290

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

                                                        Log Kow  =  0.1304