4-(aminomethyl)octane-1,8-diamine

Water solubility

Link to relevant study record(s)

Reference

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2022.09.23

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
EPI SUITE V4.1

2. MODEL (incl. version number)
WSKOWWIN v1.42

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES: NCCCC(CN)CCCCN
log Pow: 0.733
4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
[[Explain how the model fulfils the OECD principles for (Q)SAR model validation. Consider attaching the QMRF and/or QPRF or providing a link]
- Defined endpoint:
Physical Chemical Properties#Water Solubility
- Unambiguous algorithm:
Standard linear regressions were used to fit water solubility (as log S) with log Kow, melting point and molecular weight.
- Defined domain of applicability:
Molecular weights: 27.03 – 627.62; Log Kow: -3.89 – 8.27
- Appropriate measures of goodness-of-fit and robustness and predictivity:
CAS Number: Yes
Chemical Name: Yes
Log P: Yes
Smiles : No
INChI: No
MOL file:No
Melting point: Yes
MolWT: Yes
- Mechanistic interpretation:
WSKOWWIN estimates water solubility for any compound with one of two possible equations. The equations are equations 19 and 20 from Meylan and Howard (1994a) or equations 11 and 12 from the journal article (Meylan et al., 1996). The equations are:
log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + ΣCorrections
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.
For 4-(aminomethyl)octane-1,8-diamine, no applicable correction factors are available.

5. APPLICABILITY DOMAIN
[Explain how the substance falls within the applicability domain of the model]
There are 1450 compounds in the training set. The minimum and maximum values for Training set are the following:
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)

6. ADEQUACY OF THE RESULT
[Explain how the prediction fits the purpose of classification and labelling and/or risk assessment]
The reliable non-testing method is preferred to justify the possible physical chemical properties

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Qualifier:

no guideline required

Principles of method if other than guideline:

- Software tool(s) used including version:
EPI suite v4.1
- Model(s) used:
WSKOWWIN (EPISUITE) v1.42
- Model description: see field 'Justification for non-standard information', 'Attached justification' and/or 'Cross-reference'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and/or 'Cross-reference'

GLP compliance:

no

Type of method:

other:

Specific details on test material used for the study:

SOURCE OF TEST MATERIAL
- Source (i.e. manufacturer or supplier) and lot/batch number of test material:
Manufacturer: Ascend Performance Materials Inc.
Lot no.: 1205635
- Purity, including information on contaminants, isomers, etc.:
100%



STABILITY AND STORAGE CONDITIONS OF TEST MATERIAL
- Storage condition of test material:
Ambient
- Stability and homogeneity of the test material in the vehicle/solvent under test conditions (e.g. in the exposure medium) and during storage:
stable
- Stability in the medium, i.e. sensitivity of the test material to hydrolysis and/or photolysis:
stable
- Solubility and stability of the test material in the solvent/vehicle and the exposure medium:
highly soluble
- Reactivity of the test material with the incubation material used (e.g. plastic ware):
non-reactive

TREATMENT OF TEST MATERIAL PRIOR TO TESTING
- Treatment of test material prior to testing (e.g. warming, grinding):
none
- Preliminary purification step (if any):
none

Water solubility:

332.6 g/L

Conc. based on:

test mat.

Temp.:

25 °C

pH:

7

Conclusions:

The water solubility prediction of test substance is 332.6 g/L by EPI SUITE V4.1

Key value for chemical safety assessment

Water solubility:

332.6 g/L

at the temperature of:

25 °C