Registration Dossier
Registration Dossier
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EC number: 212-091-6 | CAS number: 762-04-9
Partition coefficient
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:
- 2 012
- 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 substance name:
- Diethyl phosphonate
- EC Number:
- 212-091-6
- EC Name:
- Diethyl phosphonate
- Cas Number:
- 762-04-9
- Molecular formula:
- C4H11O3P
- IUPAC Name:
- diethyl phosphonate
- Reference substance name:
- O=P(OCC)OCC
- IUPAC Name:
- O=P(OCC)OCC
- Details on test material:
- pure substance
Constituent 1
Constituent 2
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
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