Registration Dossier
Registration Dossier
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EC number: 813-928-3 | CAS number: 155810-87-0
Water solubility
Administrative data
- Endpoint:
- water solubility
- Type of information:
- calculation (if not (Q)SAR)
- Adequacy of study:
- supporting study
- Study period:
- 2017
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- accepted calculation method
Data source
Referenceopen allclose all
- Reference Type:
- other: EPI Suite calculation
- Title:
- Unnamed
- Year:
- 2 017
- Report date:
- 2017
- Reference Type:
- other: Estimation software
- Title:
- Unnamed
- Year:
- 2 012
Materials and methods
- Principles of method if other than guideline:
- The calculation was based on fragment method using WSKOW (v1.42) module of software EPI Suite v4.11
This QSPR software complies with the OECD principles which has been stated in “QSPR prediction of physico-chemical properties for REACH” and was published in the SAR and QSAR in Environment Research in 2013 (Dearden, J.C., Rotureau, P., Fayet G. (2013). QSPR prediction of physico-chemical properties for REACH, SAR and QSAR in Environmental Research, Vol. 24, No.4, 279-318). - GLP compliance:
- no
- Type of method:
- other: calcualtion
Results and discussion
Water solubility
- Water solubility:
- 0.007 mg/L
- Temp.:
- 25 °C
- Remarks on result:
- other: calculated
Any other information on results incl. tables
The estimated water solubility outside of range of training set.
Water Sol from Kow (WSKOW v1.42) Results:
==================================
Water Sol: 0.006767 mg/L
MOL FOR: C24 H30 O3
MOL WT : 366.50
---------------------------------- WSKOW v1.42 Results ------------------------
Log Kow (estimated) : 6.54
Log Kow (experimental): not available from database
Log Kow used by Water solubility estimates: 6.54
Equation Used to Make Water Sol estimate:
Log S (mol/L) = 0.693-0.96 log Kow-0.0092(Tm-25)-0.00314 MW + Correction
Melting Pt (Tm) = 237.50 deg C (Use Tm = 25 for all liquids)
Correction(s): Value
-------------------- -----
Phenol 0.961
Log Water Solubility (in moles/L) : -7.734
Water Solubility at 25 deg C (mg/L): 0.006767
Applicant's summary and conclusion
- Conclusions:
- The water solubility of test substance was estimated to be 0.001 mg/L at 25°C
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