2-(2-heptadec-8-enyl-2-imidazolin-1-yl)ethanol

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

key study

Study period:

2017

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

Principles of method if other than guideline:

Water solubility estimated from log Kow using WSKOW v1.42

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

- SMILES Code: CCCCCCCCC=CCCCCCCCC1=NCCN1CCO

Key result

Water solubility:

0.002 mg/L

Temp.:

25 °C

Remarks on result:

other: The substance is within the applicability domain of the model.

The molecular weight of the substance is within range of training set

1. Water Sol from Kow (WSKOW v1.42) Results:

Water Sol: 0.002354 mg/L

 

SMILES : CCCCCCCCC=CCCCCCCCC1=NCCN1CCO

MOL FOR: C22 H42 N2 O1

MOL WT : 350.59

 

Log Kow (estimated) : 7.51

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 7.51

 

Equation Used to Make Water Sol estimate:

Log S (mol/L) = 0.796 - 0.854 log Kow - 0.00728 MW + Correction

(used when Melting Point NOT available)

 

Correction(s):        Value

No Applicable Correction Factors

 

Log Water Solubility (in moles/L) : -8.173

Water Solubility at 25 deg C (mg/L): 0.002354

2. Applicability Domain of WSKOW v1.42

Model:	WSKOW v1.42
Substance:
CAS:	95-38-5
SMILES:	CCCCCCCCC=CCCCCCCCC1=NCCN1CCO
Molecular Weight:	350.59
log Kow:	7.51	value used for WSol estimation by WSKOW
Estimated water solubility (mg/L):	2.35E-03		by WSKOW v1.42
Training set: Molecular weights	Minimum	Maximum
	27.03	672.62
Assessment of molecular weight	Molecular weight within range of training set.
Training set: log Kow	Minimum	Maximum
	-3.89	8.27
Assessment of log Kow	Molecular weight within range of training set.
Training set: Water solubilities (mg/L)	Minimum	Maximum
	4.00E-07	completely soluble
Assessment of water solubility	Estimated water solubility within range of training set.

Conclusions:

THe water solubility was estimated to be 2.4 µg/L at 25°C.

Reference 2

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

guideline study with acceptable restrictions

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

Deviations:

yes

Remarks:

Measurement by turbidimetry

GLP compliance:

no

Type of method:

flask method

Key result

Water solubility:

< 50 mg/L

Temp.:

23 °C

Remarks on result:

other: NTU/FTU= 3.6

Remarks:

Result of turbidimetry

The pH was not reported.

Individual results:

Weight of test item (mg)	Volume of water added (mL)	Sample size (mg/L)	Result of turbimetry (NTU/FTU)
4.83	1000	4.83	< 1.00
9.56	1000	9.56	< 1.00
15.26	1000	15.26	< 1.00
9.4	500	18.8	< 1.00
23.23	500	46.46	3.6
Water used (blank)			< 1.00

Description of key information

Estimation of main constituent with alkyl chain C17:

2.4 µg/L at 25°C.

 

 

Key value for chemical safety assessment

Water solubility:

2.4 µg/L

at the temperature of:

25 °C

Additional information

The experimental determination was not feasible because the test item was found to be highly emulsifiable with water and it was not possible to separate undissolved amounts of test item from aqueous emulsions completely.

However, the water solubility was calculated using recommended WSKOW (v1.42) module of software EPI Suite v.4.11, in order to get a usable value for a conservative environmental risk assessment of the aquatic compartment. The substance is within the applicability domain of the (Q)SAR model.