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Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE
EPI Suite version 4.11

2 MODEL
WATERNT v1.01
WSKOWWIN v1.42


3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL AND APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
WATERNT
- Defined endpoint: Water Solubility
- Methodology: WATERNT uses a "fragment constant" methodology to predict water solubility.  In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the solubility estimate.  WATERNT’s methodology is known as an Atom/Fragment Contribution (AFC) method.
- Validation of dataset : WATERNT has been tested on a validation dataset of 4,636 compounds not included in the training set.  These 4636 compounds were collected from the PHYSPROP Database. The complete training and validation data sets can be downloaded from the Internet at: http://esc.syrres.com/interkow/EpiSuiteData.htm
- Applicability
Training Set Molecular Weights: Minimum MW: 30.30 (formaldehyde) ; Maximum MW: 627.62 (hexabromobiphenyl) ; Average MW: 187.73
Training Set Water Solubility Ranges: Minimum Solubility (mg/L):   0.0000004  (octachlorodibenzo-p-dioxin) Minimum Solubility (log moles/L):  -12.0605  (octachlorodibenzo-p-dioxin) Maximum Solubility (mg/L):  miscible  (various) Maximum Solubility (log moles/L):  1.3561  (acetaldehyde)
Currently there is no universally accepted definition of model domain.

WSKOWWIN
- Defined endpoint: Water Solubility
- Methodology : WSKOWWIN estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow). WSKOWWIN estimates water solubility for any compound with one of two possible equations :log S (mol/L)  =  0.796 - 0.854 log Kow - 0.00728 MW + ΣCorrections and log S (mol/L)  =  0.693 - 0.96 log Kow - 0.0092(Tm-25) - 0.00314 MW + ΣCorrections (where MW is molecular weight, Tm is melting point (MP) in deg C [used only for solids]) ... Summation of Corrections (ΣCorrections) are applied as described in Appendix E.   When a measured MP is available, that equation is used; otherwise, the equation with just MW is used.
- Validation of dataset: A dataset of 1450 compounds (941 solids, 509 liquids) having reliably measured water solubility, log Kow and melting point was used as the training set for developing the new estimation algorithms for water solubility.  Standard linear regressions were used to fit  water solubility (as log S) with log Kow, melting point and molecular weight.
- Applicability : there is no universally accepted definition of model domain.  However, users may wish to consider the possibility that water solubility estimates are less accurate for compounds outside the MW range, water solubility range and log Kow range of the training set compounds :
Range of water solubilities in the Training set: Minimum  =  4 x 10-7 mg/L (octachlorodibenzo-p-dioxin) Maximum =  completely soluble (various)
Range of Molecular Weights in the Training set: Minimum  =  27.03 (hydrocyanic acid) Maximum =  627.62 (hexabromobiphenyl)
Range of Log Kow values in the Training set: Minimum  =  -3.89 (aspartic acid) Maximum =  8.27 (decachlorobiphenyl)

Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Kowwin v1.68 (september 2010)
- Model(s) used: WaterNT v1.01 (September 2010) and WISKOWIN v1.42 (september 2010)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Water solubility:
ca. 711.95 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value
Water solubility:
ca. 380.6 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value

WaterNT predicted that 4 -Phenoxyphenol has a Water Solubility = 711.95 mg/L and WISKOWIN predicted a Water Solubility = 380.6 mg/L

Conclusions:
WaterNT predicted that 4 -Phenoxyphenol has a Water Solubility = 711.95 mg/L and WISKOWIN predicted a Water Solubility = 380.6 mg/L
Executive summary:

WaterNT predicted that 4 -Phenoxyphenol has a Water Solubility = 711.95 mg/L and WISKOWIN predicted a Water Solubility = 380.6 mg/L

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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
Justification for type of information:
1. SOFTWARE and MODEL
OPERA-Model for Water Solubility
OPERA v1.5

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See QMRF_LogKow_PhenoxyPhenol-OPERA_Q17-16-0016_document

4. APPLICABILITY DOMAIN
See QMRF_LogKow_PhenoxyPhenol-OPERA_Q17-16-0016_document
Guideline:
other: REACH guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: OPERA-model for Water Solubility
- Model(s) used: v1.5 (2016)
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Water solubility:
ca. 0.001 other: mol/l
Remarks on result:
other: QSAR predicted value

OPERA predicted that 4 -Phenoxyphenol has a Water Solubility = 6.66x10 -4 mol/L.

Conclusions:
OPERA predicted that 4 -Phenoxyphenol has a Water Solubility = 6.66x10 -4 mol/L.
Executive summary:

OPERA predicted that 4 -Phenoxyphenol has a Water Solubility = 6.66x10 -4 mol/L (124 mg/L)

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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 limited documentation / justification
Justification for type of information:
1. SOFTWARE AND MODEL
TEST Version 4.2.1

2. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
NAME : Phenol, 4-phenoxy-
CAS Number : 831-82-3

3. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL AND APPLICABILITY DOMAIN
No formal QMRF assessment of the model is currently available, however, the user's guide describes all the information.
- Defined endpoint: Water Solubility
- Domains : TEST uses different QSAR domains: Hierarchical method, FDS method, group contribution method and nearest neighbor method.
- Statistical validation: the consensus method gives the best statistics in terms of prediction accuracy and coverage. The prediction results for the consensus method are
Hierarchical, R²=0.834
FDA, R²=0.809
Group contribution, R²=0.766
Nearest neighbor, R²=0.791
Consensus, R²=0.857
- Domain of applicability: a dataset of 5020 chemicals was compiled from the database in EPI Suite. Chemicals with water solubilities exceeding 1,000,000 mg/L were omitted from the overall dataset. In addition, data were limited to data points that are within 10°C of 25°C. The modelled property was −Log10(water solubility mol/L).
Guideline:
other: REACh Guidance on QSARs R.6
Principles of method if other than guideline:
- Software tool(s) used including version: Test version 4.2.1
- Model(s) used: Hierarchical method, FDS method, group contribution methdod and nearest neighbormethod.
- Model description: see field 'Justification for type of information"
- Justification of QSAR prediction: see field 'Attached justification'
GLP compliance:
no
Specific details on test material used for the study:
SMILES : O(c(ccc(O)c1)c1)c(cccc2)c2
Water solubility:
ca. 86.52 mg/L
Temp.:
25 °C
Remarks on result:
other: QSAR predicted

TEST predicted that 4 -Phenoxyphenol has a Water Solubility = 86.52 mg/L

Conclusions:
TEST predicted that 4 -Phenoxyphenol has a Water Solubility = 86.52 mg/L
Executive summary:

TEST predicted that 4 -Phenoxyphenol has a Water Solubility = 86.52 mg/L

Description of key information

QSAR predicted that 4 -PhenoxyPhenol has a Water Solubility:

  • 124 mg/L with OPERA
  • 86.52 mg/L with TEST
  • 711.95 mg/L with WaterNT (EPISuite)
  • 380.6 mg/L with WISKOWIN (EPISuite)

All this data indicates that 4 -phenoxyphenol is very slightly soluble. Consequently, a mean value is retained for water solubility: 325 mg/L

Key value for chemical safety assessment

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

Additional information