Butyl decanoate

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

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

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: WSKOWWIN v1.42
The water solubility of organic compounds is estimated starting from the log octanol-water partition coefficient (log Kow). 12 compound classes are identified, associated to correction factors, and used in a multi-linear regression including log Kow and melting point and/or molecular weight. The water solubility is then estimated with one of two possible equations. For more information see ‘attached justification’ and/or 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (1450 molecules) and for the external validation (85 and 817 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'Any other information on materials and methods incl. tables'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

0.36 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result, no information on pH

Log Kow used by Water solubility estimates: 5.78 (calculated)

Melting point was not used as descriptor. The appropriate equation was used.

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

No applicable correction factors.

Reference 2

Endpoint:

water solubility

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

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 v4.11 Estimation Programs Interface Suite™ for Microsoft® Windows v 4.11. US EPA, United States Environmental Protection Agency, Washington, DC, USA.

2. MODEL (incl. version number)
WATERNT v1.01

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
See “Test material information”

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
See attached information on the model provided by the developer. Further information on the OECD criteria as outlined by the applicant is provided below under "Any other information of materials and methods incl. tables"

5. APPLICABILITY DOMAIN
See attached information and information as provided in "Overall remarks, attachments" section.

6. ADEQUACY OF THE RESULT
See assessment of adequacy as outlined in the "Overall remarks, attachments" section.

Qualifier:

according to guideline

Guideline:

other: REACH Guidance on QSARs R.6

Principles of method if other than guideline:

- Software tool(s) used including version: EPI Suite v4.11
- Model(s) used: WATERNT v1.01
The water solubility of organic compounds is estimated using a "fragment constant" methodology. The structure is divided into fragments and coefficient values of each fragment or group are summed together to yield the solubility estimate. For more information see ‘attached justification’ and/or 'Any other information on materials and methods incl. tables'.
The datasets used for the model development (1128 molecules) and for the external validation (4636 molecules) are described in the field 'Any other information on materials and methods incl. tables'.
- Model description: see field 'Justification for type of information', 'Attached justification' and 'Any other information on materials and methods incl. tables'
- Justification of QSAR prediction: see field 'Justification for type of information', 'Attached justification' and 'overall remarks'

GLP compliance:

no

Type of method:

other: QSAR

Water solubility:

0.43 mg/L

Temp.:

25 °C

Remarks on result:

other: QSAR result, no information on pH available

Type	Num	Water solubility fragment description	Coeff	Value
Frag	2	-CH3 [aliphatic carbon]	-0.3213	-0.6425
Frag	11	-CH2 [aliphatic carbon]	-0.5370	-5.9072
Frag	1	-C(=O)O [ester, aliphatic attach]	0.5757	0.5757
Const		Equation constant		0.2492

Description of key information

0.36 - 0.43 mg/L (QSAR, EPI Suite v4.11, WSKOWWIN v1.42, WATERTNT v1.01)

Additional information

The substance fits into the applicability domain of the model. The prediction is valid and it is considered adequate for the regulatory purpose under REACh regulation (EC) No 1907/2006.