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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.

The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.

Diss Factsheets

Physical & Chemical properties

Water solubility

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
23 May 2018
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: US EPA On-Line EPI Suite™ v4.0 model WATERNT

2. MODEL (incl. version number): Version 1.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL:
2-ethylhexyl (3-isocyanato-4-methylphenyl)carbamate (CAS: 51604-48-9)
C1(C)C=CC(=CC=1N=C=O)NC(OCC(CCCC)CC)=O
2-ethylhexyl (3-isocyanato-2-methylphenyl)carbamate
C1C(N=C=O)=C(C(NC(=O)OCC(CCCC)CC)=CC=1)C
2-ethylhexyl (5-isocyanato-2-methylphenyl)carbamate (CAS: 68938-61-4)
C1=CC(=CC(=C1C)NC(=O)OCC(CC)CCCC)N=C=O

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL:See attached QPRF

5. APPLICABILITY DOMAIN: See attached QPRF

6. ADEQUACY OF THE RESULT: See attached QPRF
Qualifier:
no guideline followed
Principles of method if other than guideline:
Quantitative Structural-Activity Relationship based upon chemical structure devised from the SMILES code
GLP compliance:
no
Other quality assurance:
other: ISO 9001
Type of method:
other: QSAR
Key result
Water solubility:
0.132 mg/L
Conc. based on:
test mat.
Remarks on result:
other: Information on loading of aqueous phase, incubation duration, temperature, and pH are not available
Remarks:
QSAR
Details on results:
The water solubility of the substance was assessed based on the constituents of the test substance which were all calculated to be: 0.13237 mg/L.
Conclusions:
The water solubility of the test substance is considered to be 0.13237 mg/L based on calculation by the US EPA On-Line EPI Suite™ v4.0 model WATERNT modelling programme.
Executive summary:

The water solubility of the test substance is considered to be 0.13237 mg/L based on calculation by the US EPA On-Line EPI Suite™ v4.0 model WATERNT modelling programme.

The substance is highly water reactive and unstable in water, as it is designed as a water scavenger.  As such, the water solubility and octanol partition coefficient studies, if conducted, would give values based on the reaction products and not the actual substance itself.  As such, it is considered appropriate to assess the substance using QSAR data, rather than waive the study.  The results of the QSAR investigation are therefore appended.

Description of key information

The water solubility of the test substance is considered to be 0.13237 mg/L based on calculation by the US EPA On-Line EPI Suite™ v4.0 model WATERNT modelling programme.

The substance is highly water reactive and unstable in water, as it is designed as a water scavenger.  As such, the water solubility and octanol partition coefficient studies, if conducted, would give values based on the reaction products and not the actual substance itself.  As such, it is considered appropriate to assess the substance using QSAR data, rather than waive the study.  The results of the QSAR investigation are therefore appended.

Key value for chemical safety assessment

Water solubility:
0.132 mg/L
at the temperature of:
20 °C

Additional information