Registration Dossier

Administrative data

Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
other information
Study period:
2014
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR-models with established scientific validity
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
other: QSAR-tool - helpfies
Title:
Estimation Program Interface EPI Suite (TM) v4.11: KOWWIN v. 1.68 for estimation of log Kow .
Author:
United States Environmental Protection Agency, Washington, DC, USA.
Year:
2012
Bibliographic source:
http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm
Report Date:
2014

Materials and methods

Test guideline
Guideline:
other: Guidance on information requirements and chemical safety assessment Chapter R.6: QSARs and grouping of chemicals (May 2008)
Principles of method if other than guideline:
KOWWIN v. 1.68 for estimation of log Kow in Estimation Programs Interface Suite™ for Microsoft® Windows, v 4.11


GLP compliance:
no
Type of method:
other: QSAR
Partition coefficient type:
octanol-water

Test material

Reference
Name:
Unnamed
Type:
Constituent
Type:
Constituent
Details on test material:
pure substance

Results and discussion

Partition coefficient
Type:
log Pow
Partition coefficient:
0

Any other information on results incl. tables

KOWWIN Program (v1.68) Results:

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

Log Kow(version 1.68 estimate): -0.15

SMILES : O=P(OCC)OCC

CHEM : Phosphonic acid, diethyl ester

MOL FOR: C4 H11 O3 P1

MOL WT : 138.10

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

TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE

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

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

Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822

Frag | 2 | -O-P [aliphatic attach] |-0.0162 | -0.0324

Frag | 1 | O=P |-2.4239 | -2.4239

Const | | Equation Constant | | 0.2290

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

Log Kow = -0.1505

Applicant's summary and conclusion

Conclusions:
log Kow =-0.15