Registration Dossier
Registration Dossier
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EC number: 225-202-8 | CAS number: 4712-55-4
Partition coefficient
Administrative data
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Study period:
- 2018
- 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
- Remarks:
- The EPISuite model is considered to be a well-developed model. The chemistry appears to be within the domains of the model.
- Justification for type of information:
- Modelled data are used as this substance is expected to hydrolyze rapidly making the octanol water measurement impossible.
Data source
Reference
- Reference Type:
- other: Modelled Data
- Title:
- KOWWIN Program (v1.68) Modelling of Diphenyl Phosphite
- Author:
- U.S. EPA
- Year:
- 2 018
- Bibliographic source:
- KOWWIN Program (v1.68)
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- KOWWIN Program (v1.68)
- GLP compliance:
- no
- Type of method:
- calculation method (fragments)
- Remarks:
- KOWWIN Program (v1.68)
- Partition coefficient type:
- octanol-water
Test material
- Reference substance name:
- Diphenyl phosphonate
- EC Number:
- 225-202-8
- EC Name:
- Diphenyl phosphonate
- Cas Number:
- 4712-55-4
- Molecular formula:
- C12H11O3P
- IUPAC Name:
- diphenyl phosphonate
- Test material form:
- liquid
Constituent 1
Results and discussion
Partition coefficient
- Type:
- log Pow
- Partition coefficient:
- 2.4
- Temp.:
- 25 °C
- pH:
- 7
Any other information on results incl. tables
KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 2.40
SMILES : O=P(Oc1ccccc1)(Oc2ccccc2)
CHEM : Diphenyl Phosphonate
MOL FOR: C12 H11 O3 P1
MOL WT : 234.19
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280
Frag | 2 | -O-P [aromatic attach] | 0.5345 | 1.0690
Frag | 1 | O=P |-2.4239 | -2.4239
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.4021
Applicant's summary and conclusion
- Conclusions:
- Based on the KOWWIN Program (v1.68) in U.S. EPA's EPISuite 4.1 program, the calculated log Kow for this substance is 2.40.
- Executive summary:
Based on the KOWWIN Program (v1.68) in U.S. EPA's EPISuite 4.1 program, the calculated log Kow for this substance is 2.40. This is based on a fragments approach as detailed below.
-----KOWWIN Program (v1.68) Results:
===============================
Log Kow(version 1.68 estimate): 2.40
SMILES : O=P(Oc1ccccc1)(Oc2ccccc2)
CHEM : Diphenyl Phosphonate
MOL FOR: C12 H11 O3 P1
MOL WT : 234.19
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 12 | Aromatic Carbon | 0.2940 | 3.5280
Frag | 2 | -O-P [aromatic attach] | 0.5345 | 1.0690
Frag | 1 | O=P |-2.4239 | -2.4239
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
Log Kow = 2.4021
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