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Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.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:
1. SOFTWARE
EpiSuite
2. MODEL (incl. version number)
WATERNTv.1.01
WSKOW v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : c1(CCCCCCCCC)nc(N)nc(N)n1
CAS Number: 5921-65-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
For further information refer to the attached document.

5. APPLICABILITY DOMAIN
The substance is within the molecular weight range of the training set.

6. ADEQUACY OF THE RESULT
The substance is within the molecular weight range of the training set and a measured log KOW, melting point and boiling point was entered for calculation.
Qualifier:
no guideline followed
Principles of method if other than guideline:
The water solubility of Caprinoguanamine was calculated using EPIWIN v4.11 (WATERNT v1.01 and WSKOW v1.42)
GLP compliance:
no
Type of method:
other: calculation
Specific details on test material used for the study:
SMILES : c1(CCCCCCCCC)nc(N)nc(N)n1
Water solubility:
1.376 mg/L
Temp.:
25 °C
Remarks on result:
other: Water Solubility Estimate from Fragments
Key result
Water solubility:
7.317 mg/L
Temp.:
25 °C
Remarks on result:
other: Water Solubility Estimate from Log Kow (measured log Kow = 3.83)
Details on results:
A water solubility of 1.3757 mg/L based on the water solubility of the molecular fragments and of 7.317 mg/L based on a measured log Kow of 3.83 was calculated using EPIWIN v4.11, incl. WATERNT v.1.01 and WSKOW v1.42.
The substance is within the molecular weight range of the training set and a measured log KOW, melting point and boiling point was entered for calculation.
Conclusions:
A water solubility of 1.3757 mg/L based on the water solubility of the molecular fragments and of 7.317 mg/L based on a measured log Kow of 3.83 was calculated using EPIWIN v4.11, incl. WATERNT v.1.01 and WSKOW v1.42.
The substance is within the molecular weight range of the training set and a measured log KOW, melting point and boiling point was entered for calculation.

Description of key information

EPIWIN calculation: Water solubility 1.3757 (estimate from fragments) and 7.317 mg/L (estimate based on measured Log Kow) at 25°C, respectively.

Supporting information is available from manufacturer data: Water solubility < 10 mg/L

Key value for chemical safety assessment

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

Additional information

The water solubility of Caprinoguanamine was additionally calculated using EPISuite, incl. WATERNT v.1.01 and WSKOW v1.42. A water solubility of 1.3757 mg/L based on the water solubility of the molecular fragments and of 7.317 mg/L based on a measured log Kow of 3.83 was calculated

The substance is within the molecular weight range of the training set and a measured log KOW, melting point and boiling point was entered for calculation.

Additionally, the water solubility of Caprinoguanamine is certified by the manufacturer to be < 10 mg/L. No information about method is available.

 

Based on these results the water solubility of Caprinoguanamine is expected to be between 1.3757 and 7.317 mg/L.

The value of 7.317 mg/L is chosen for assessment, as estimation is based on measured data.