3-[(2-hydroxyethyl)amino]propanol

Water solubility

Administrative data

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

supporting study

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Scientifically acceptable method

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Data source

Reference

Reference 1

Reference Type:

other: EPIWIN calculation

Title:

Unnamed

Year:

2015

Reference 2

Reference Type:

other: Estimation software

Title:

Estimation Programs Interface Suite for Microsoft Windows, v4.11

Author:

US EPA

Year:

2015

Bibliographic source:

United States Environmental Protection Agency, Washington, DC, USA

Materials and methods

Principles of method if other than guideline:

Water solubility estimated using the atom fragment methodology by WATERNT v1.01

GLP compliance:

no

Type of method:

other: QSAR

Test material

Test material information

Constituent 1

Reference substance name:

3-[(2-hydroxyethyl)amino]propanol

EC Number:

242-978-3

EC Name:

3-[(2-hydroxyethyl)amino]propanol

Cas Number:

19344-29-7

Molecular formula:

C5H13NO2

IUPAC Name:

3-[(2-hydroxyethyl)amino]propan-1-ol

Constituent 2

Reference substance name:

OCCCNCCO

IUPAC Name:

OCCCNCCO

Details on test material:

- Name of test material (as cited in study report): 3-[(2-hydroxyethyl)amino]propanol

Results and discussion

Water solubility

Water solubility:

1 000 000 mg/L

Temp.:

25 °C

Remarks on result:

other: Substance within application domain of the model.

Any other information on results incl. tables

Water Sol (v1.01 est): 1e+006 mg/L

SMILES : OCCCNCCO

CHEM  : 3-[(2-hydroxyethyl)amino]propanol

MOL FOR: C5 H13 N1 O2

MOL WT : 119.16

TYPE	NUM	WATER SOLUBILITY FRAGMENT DESCRIPTION	COEFF	VALUE
Frag	5	-CH2-  [aliphatic carbon]	-0.5370	-2.6851
Frag	2	-OH    [hydroxy, aliphatic attach]	1.6012	3.2025
Frag	1	-NH-   [aliphatic attach]	2.1357	2.1357
Const		Equation Constant		0.2492
NOTE	Maximum Solubility (1,000,000 mg/L) Applied!

Log Water Sol (moles/L) at 25 dec C =   0.9239

Water Solubility (mg/L) at 25 dec C =  1e+006

Applicant's summary and conclusion

Executive summary:

QPRF: Estimation of water solubility using WATERNT v1.01 (EPI Suite v4.11)

1.	Substance	See “Test material identity”
2.	General information
2.1	Date of QPRF	See “Data Source (Reference)”
2.2	QPRF author and contact details	See “Data Source (Reference)”
3.	Prediction
3.1	Endpoint (OECD Principle 1)	Endpoint		Water solubility at 25 °C
		Dependent variable		Water solubility
3.2	Algorithm (OECD Principle 2)	Model or submodel name		WATERNT
		Model version		v. 1.01
		Reference to QMRF		QMRF: Estimation of water solubility using WATERNT v1.01 (EPI Suite v4.11)
		Predicted value (model result)		See “Results and discussion”
		Input for prediction		Chemical structure via CAS number or SMILES
		Descriptor values		- Fragment constants - Correction factors
3.3	Applicability domain (OECD principle 3)	Domains:
		1) Molecular weight		See assessment below
		2) Number of occurrence of fragments and correction factors		See assessment below
3.4	The uncertainty of the prediction (OECD principle 4)	According to REACH Guidance Document R.7a, (Nov. 2012), solubility in water is difficult to model accurately. The experimental error on solubility measurements can be quite high (generally reckoned to be about 0.5 log unit).
		Statistical accuracy	Training set		Validation set
		n	1128		4636
		Correlation coefficient (r^2)	0.940		0.815
		Standard deviation (log units)	0.537		1.045
		Absolute mean error (log units)	0.355		0.815
3.5	The chemical mechanisms according to the model underpinning the predicted result (OECD principle 5)	The water solubility of a substance depends on its affinity for water as well as its affinity for its own crystal structure. WATERNT uses a "fragment constant" methodology to predict the water solubility.  In a "fragment constant" method, a structure is divided into fragments (atom or larger functional groups) and coefficient values of each fragment or group are summed together to yield the estimate.

 References

- US EPA (2012). On-Line WATERNT User’s Guide.

  

Assessment of estimation domain via molecular weight, estimated water solubility, fragments and correction factors:

Model:	WATERNTv1.01
Substance:	3-[(2-hydroxyethyl)amino]propanol
CAS:	19344-29-7
SMILES:	OCCCNCCO
Molecular Weight:	119.16
Estimated water solubility:	1000000	mg/L	estimated by WATERNTv1.01

 

Training set: Molecular weights
Minimum	30.30
Maximum	672.62
Average	187.73
Assessment	Molecular weight within range of training set.
Training set: Water solubilities
Minimum	4.00E-07 mg/L
Maximum	Miscible mg/L
Assessment	Estimated water solubility within range of training set.

 

Appendix D: Fragment & Correction Factor Descriptions & Coefficients

The current version of WATERNT used a total training set of 1128 compounds. The derived fragments and correction factors for the above listed substance are as follows:

 

Appendix D: Table 1: Fragments
Fragment Description		Coefficient	Number of compounds containing fragment	Maximum occurences in any one compound	No. of instances of each bond found for the current substance
-CH2-	[aliphatic carbon]	-0.53702	416	14	5
-OH	[hydroxy, aliphatic attach]	1.60124	78	4	2
-NH-	[aliphatic attach]	2.13570	71	2	1