Registration Dossier
Registration Dossier
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EC number: 225-202-8 | CAS number: 4712-55-4
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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 information was provided as standard assays are not anticipated to work for this substance.
Data source
Reference
- Reference Type:
- other: modelled data
- Title:
- EPISuite 4.1 Modelling Report for Diphenyl Phosphonate
- Author:
- U.S. EPA
- Year:
- 2 018
- Bibliographic source:
- EPISuite Model v4.1
- Report date:
- 2018
Materials and methods
Test guideline
- Qualifier:
- no guideline followed
- Principles of method if other than guideline:
- Modelled data using accepted model
- GLP compliance:
- no
- Type of method:
- other: modelled data
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
Water solubility
- Water solubility:
- 256.6 mg/L
- Conc. based on:
- test mat.
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- not measured/tested
- Details on results:
- Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 2.294 mg/L
SMILES : OP(Oc1ccccc1)(Oc2ccccc2)
CHEM : Diphenyl Phosphite
MOL FOR: C12 H11 O3 P1
MOL WT : 234.19
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 4.80
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 4.80
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -5.009
Water Solubility at 25 deg C (mg/L): 2.294
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 256.6 mg/L
SMILES : O=P(Oc1ccccc1)(Oc2ccccc2)
CHEM : Diphenyl Phosphonate
MOL FOR: C12 H11 O3 P1
MOL WT : 234.19
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 2.40
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 2.40
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -2.960
Water Solubility at 25 deg C (mg/L): 256.6
Applicant's summary and conclusion
- Conclusions:
- Using the U.S, EPA WSKOW v1.42 model the water solubility was calculated to be 256.6 mg/L.
- Executive summary:
The following model results for DPP were obtained:
Water Sol from Kow (WSKOW v1.42) Results:
========================================
Water Sol: 256.6 mg/L
SMILES : O=P(Oc1ccccc1)(Oc2ccccc2)
CHEM : Diphenyl Phosphonate
MOL FOR: C12 H11 O3 P1
MOL WT : 234.19
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 2.40
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 2.40
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction
(used when Melting Point NOT available)
Correction(s): Value
-------------------- -----
No Applicable Correction Factors
Log Water Solubility (in moles/L) : -2.960
Water Solubility at 25 deg C (mg/L): 256.6
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