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Density

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Reference
Endpoint:
relative density
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: Density
- Domains : TEST uses different QSAR domains: Hierarchical method, FDS method, group contribution methd and nearest neighbor method.
- Statistical validation: the hierarchical and FDA methods gave a slightly higher R2 value than the consensus method. However, the consensus method yielded a near 100% prediction coverage:
Hierarchical, R²=0.972
FDA, R²=0.968
Group contribution, R²=0.872
Nearest neighbor, R²=0.859
Consensus, R²=0.956
- Domain of applicability: The data set was obtained from the density data contained in LookChem 84. The data set was restricted to chemicals with boiling points greater than 25°C (or the boiling point was unavailable). The data set was further restricted to chemical with densities > 0.5 and < 5 g/cm3. The final dataset consisted of 8909 chemicals. Data from LookChem are not peer reviewed but the set is very large and thus provides a large degree of structural diversity.

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 neighbor method.
- 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
Type:
relative density
Density:
ca. 1.18 g/cm³
Temp.:
25 °C
Remarks on result:
other:
Remarks:
QSAR predicted

TEST predicted that 4 -Phenoxyphenol has a density = 1.18 g/cm3.

Conclusions:
TEST predicted that 4 -Phenoxyphenol has a density = 1.18 g/cm3.
Executive summary:

TEST predicted that 4 -Phenoxyphenol has a density = 1.18 g/cm3.

Description of key information

QSAR prediction predicted that 4 -PhenoxyPhenol has a density of 1.18 g/cm3.

Key value for chemical safety assessment

Relative density at 20C:
1.18

Additional information