Registration Dossier

Data platform availability banner - registered substances factsheets

Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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

Currently viewing:

Administrative data

Link to relevant study record(s)

Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
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:
QSAR prediction from an well known and acknowledged tool. See below under 'Overall remarks, attachments' for applicability domain.
Qualifier:
according to guideline
Guideline:
other: REACH guidance on QSARs: Chapter R.6. QSARs and grouping of chemicals
Principles of method if other than guideline:
The test substance is a UVCB with major constituents mostly similar in structure. Therefore, the partition coefficient values were estimated for the individual components followed by the determination of an overall weighted-average value using the mole fractions of all the individual components.
GLP compliance:
no
Key result
Water solubility:
200.774 mg/L
Conc. based on:
test mat.
Temp.:
20 °C
Remarks on result:
other: estimated data

Constituents Name CAS No.  SMILES % (w/w) Mass fraction (mi) Molecular weight (Mi, g/mol) mi/Mi Mole fraction Xi = (mi/Mi)/∑ (mi/Mi) Water sol. [mg/L] Water sol.*xi
1 p-Coumaryl cinnamate   Oc1ccc(C=CCOC(=O)C=Cc2ccccc2)cc1 57.145 0.5720048 280.32 0.00204054 0.49885092 11.65 5.811613
2 Cinnamic acid 140-10-3 C1=CC=C(C=C1)C=CC(=O)O 17.036 0.1705254 148.16 0.00115095 0.28137356 570 160.3829
3 Coniferyl cinnamate   COc1cc(C=CCOC(=O)C=Cc2ccccc2)ccc1O 15.698 0.1571324 310.35 0.00050631 0.12377678 2.895 0.358334
4 Cinnamyl cinnamate 122-69-0 C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2 6.354 0.0636017 264.33 0.00024061 0.05882303 3.116 0.183293
5 para coumaryl benzoate   Oc1ccc(C=CCOC(=O)c2ccccc2)cc1 1.84 0.0184179 254.29 7.2429E-05 0.0177066 46.27 0.819284
6 Coniferyl benzoate 4159-29-9 COC1=C(C=CC(=C1)C=CCOC(=O)C2=CC=CC=C2)O 1.43 0.0143139 284.31 5.0346E-05 0.01230809 11.61 0.142897
7 Vanillin 121-33-5 COC1=C(C=CC(=C1)C=O)O 0.216 0.0021621 152.15 1.421E-05 0.00347399 6875 23.88367
8 Benzoic acid 65-85-0 C1=CC=C(C=C1)C(=O)O 0.184 0.0018418 122.12 1.5082E-05 0.00368704 2493 9.191786
        99.903 1   0.00409049 1   200.7738
Conclusions:
The water solubility was predicted to be 200.7738 mg/L at 20°C.
Executive summary:

The water solubility was predicted to be 200.7738 mg/L at 20°C.

Description of key information

The water solubility was predicted by US EPA EPISuite v4.11 program.

Key value for chemical safety assessment

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

Additional information