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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR (ACDLabs) used and acceptable in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (ACDLabs) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR (ACDLabs)
GLP compliance:
not specified
Type of method:
other: QSAR (ACDLabs) used and acceptable in accordance with REACH Annex XI.
Water solubility:
34 200 mg/L
Temp.:
25 °C
pH:
7
Details on results:
No pH data entry for QSAR. PH assumed to be neutral.
Conclusions:
Interpretation of results (migrated information): very soluble (> 10000 mg/L)
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR estimation software (EPISUITE WSKOW) used and acceptable in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (EPISUITE-WSKOW) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR (EPOISUITE-WSKOW)
GLP compliance:
not specified
Type of method:
other: QSAR (EPISUITE-WSKOW)
Water solubility:
7 631 mg/L
Temp.:
25 °C
pH:
7
Details on results:
Log Kow- 1.49
No pH data entry for QSAR. pH asssumed to be neutral.
Melting Temp of 34.62 used.

Water Sol from Kow (WSKOW v1.41) Results:
 ========================================  
Water Sol: 7631 mg/L  
SMILES : OCC(CCC(C1)CO)C1 
CHEM   : 1,4-Cyclohexanedimethanol 
MOL FOR: C8 H16 O2  
MOL WT : 144.22
 ---------------------------------- WSKOW v1.41 Results ------------------------
 Log Kow  (estimated)  :  1.49
  Log Kow (experimental):  not available from database 
Log Kow used by Water solubility estimates:  1.49 
 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) = 34.62 deg C (Use Tm = 25 for all liquids)
  Correction(s):         Value --------------------
   ----- No Applicable Correction Factors  
Log Water Solubility  (in moles/L) :  -1.276
 Water Solubility at 25 deg C (mg/L):  7631
Conclusions:
Interpretation of results (migrated information): very soluble (> 10000 mg/L)
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR (EPISUITE-WSKOW) used for estimation, and acceptable in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (EPISUITE-WSKOW) used for estimation, and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR (EPISUITE-WSKOW)
GLP compliance:
not specified
Type of method:
other: QSAR (EPISUITE-WSKOW) used for estimation, and acceptable in accordance with REACH Annex XI.
Water solubility:
4 312 mg/L
Temp.:
25 °C
pH:
7
Details on results:
No pH data input for QSAR. PH assumed to be neutral.
Log Kow 1.49 used as input.
No MP used.


Water Sol from Kow (WSKOW v1.41) Results:



  

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





Water Sol: 4312 mg/L  





SMILES : OCC(CCC(C1)CO)C1 





CHEM   : 1,4-Cyclohexanedimethanol





 MOL FOR: C8 H16 O2 





 MOL WT : 144.22 





---------------------------------- WSKOW v1.41 Results ------------------------





 Log Kow  (estimated)  :  1.49





  Log Kow (experimental):  not available from database 





Log Kow used by Water solubility estimates:  1.49 





 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) :  -1.524 Water Solubility at 25 deg C (mg/L):  4312
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR estimation software used (EPISUITE WATERNT), and acceptable in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (EPISUITE-WATERNT) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR
GLP compliance:
not specified
Type of method:
other: QSAR (EPISUITE-WATERNT)
Water solubility:
143 310 mg/L
Temp.:
25 °C
pH:
7
Details on results:

No pH data entry for QSAR. pH assumed to be neutral.
Conclusions:
Interpretation of results (migrated information): very soluble (> 10000 mg/L)
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
2009
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: QSAR (SPARC software) used for estimation, and acceptable in accordance with REACH Annex XI.
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Guideline:
other: QSAR (SPARC) used and acceptable in accordance with REACH Annex XI.
Principles of method if other than guideline:
QSAR (SPARC software) used for estimation.
GLP compliance:
not specified
Type of method:
other: QSAR (SPARC) used and acceptable in accordance with REACH Annex XI.
Water solubility:
35 800 mg/L
Temp.:
25 °C
pH:
7
Details on results:
QSAR (SPARC software) used for estimation. pH assumed to neutral.
Conclusions:
Interpretation of results (migrated information): very soluble (> 10000 mg/L)

Description of key information

Estimation for Water Solubility using 4 different QSAR models.

Key value for chemical safety assessment

Water solubility:
7 631 mg/L
at the temperature of:
25 °C

Additional information

The Water Solubility of this material was estimated using four different QSAR models. SPARC estimated a value of 35,800 mg/L at a temperature of 25 C. ACD Labs estimated a value of 34,200 mg/L at 25C. EPISUITE-WSKOW, using a Melting Point input of 34.62 C, estimated a value of 7631 mg/L, at 25 C. EPISUITE-WSKOW, using no Melting Point input, estimated a value of 4312 mg/L, at 25 C. EPISUITE- WATERNT estimated a value 143,310 mg/L at 25 C.