Hydrocarbons, C4, 1,3-butadiene-free, polymd., dibutylene fraction

Water solubility

Link to relevant study record(s)

Reference

Reference 1

Endpoint:

water solubility

Type of information:

experimental study

Adequacy of study:

key study

Study period:

2009

Reliability:

2 (reliable with restrictions)

Rationale for reliability incl. deficiencies:

other: Non-GLP, guideline, available as an unpublished report, acceptable with restrictions

Qualifier:

according to guideline

Guideline:

OECD Guideline 105 (Water Solubility)

GLP compliance:

not specified

Remarks:

No data reported

Type of method:

column elution method

Remarks:

used becaus ethe water solubility of tributene was below 10-2 g/L according to the preliminary test.

Water solubility:

< 2.4 mg/L

Temp.:

20 °C

pH:

7

Details on results:

pH not stated, therefore assumed standard.
The exact solubility was not determined due to limits of detection but the upper limit of 2.4 mg/L can be used as a conservative estimate.

Conclusions:

Interpretation of results (migrated information): slightly soluble (0.1-100 mg/L)
The upper limit of solubility of tributene was measured as 2.4 mg/L at 20°C

Executive summary:

The exact solubility of tributene was not determined due to limit of detection of the analytical method. However the upper limit of solubility of tributene was measured as 2.4 mg/L at 20°C. For a conservative estimate this higher value will be used. This study does not report whether it is GLP compliant but follows a standard guideline and is considered reliable and suitable for use as a key study for this endpoint.

Reference 2

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:

Episuite and WSKOWWIN models are well documented and commonly used QSAR for predicting the water solubility of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requiement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

WSKOWWIN in EPISuite 4 (2009) estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow). WSKOWWIN requires only a chemical structure to estimate Wsol.

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

UVCB: CAS number: 7756-94-7 Representative SMILES structure: CC(C)CCC(C)CCC(C)=C

Water solubility:

0.135 mg/L

Temp.:

20 °C

pH:

7

Conclusions:

The predicted water solubility for this substance is 0.1347 mg/L.

Executive summary:

The solubility of this substance has been predicted using the EPISUITE v4.11 (2017) WSKOWWIN program that uses methodology described by Meylan et al. (1996). The predicted water solubility for this substance is 0.1347 mg/L.

Reference 3

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:

Episuite and WSKOWWIN models are well documented and commonly used QSAR for predicting the water solubility of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requiement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

WSKOWWIN in EPISuite 4 (2009) estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow). WSKOWWIN requires only a chemical structure to estimate Wsol.

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

UVCB: CAS number: 42278-27-3 Representative SMILES structure: C=C(C)CCC(C)CCC(C)CCC(C)CCC(C)C

Water solubility:

0 mg/L

Temp.:

20 °C

pH:

7

Conclusions:

The predicted water solubility for this substance is 0.00002017 mg/L.

Executive summary:

The solubility of this substance has been predicted using the EPISUITE v4.11 (2017) WSKOWWIN program that uses methodology described by Meylan et al. (1996). The predicted water solubility for this substance is 0.00002017 mg/L.

Reference 4

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:

Episuite and WSKOWWIN models are well documented and commonly used QSAR for predicting the water solubility of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requiement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

WSKOWWIN in EPISuite 4 (2009) estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow). WSKOWWIN requires only a chemical structure to estimate Wsol.

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

SMILES structure: C=C(CC(C)(C)C)C

Water solubility:

4.04 mg/L

Temp.:

20 °C

pH:

7

Conclusions:

The predicted water solubility for this substance is 4.04 mg/L.

Executive summary:

The solubility of this substance has been predicted using the EPISUITE v4.11 (2017) WSKOWWIN program that uses methodology described by Meylan et al. (1996). The predicted water solubility for this substance is 4.04 mg/L.

Reference 5

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:

Episuite and WSKOWWIN models are well documented and commonly used QSAR for predicting the water solubility of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requiement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

WSKOWWIN in EPISuite 4 (2009) estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow). WSKOWWIN requires only a chemical structure to estimate Wsol.

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

UVCB: CAS number: 91053-00-8 Representative SMILES structure: CC(C)CCC(C)CCC(C)CC=C(C)C

Water solubility:

0.002 mg/L

Temp.:

20 °C

pH:

7

Conclusions:

The predicted water solubility for this substance is 0.001987 mg/L.

Executive summary:

The solubility of this substance has been predicted using the EPISUITE v4.11 (2017) WSKOWWIN program that uses methodology described by Meylan et al. (1996). The predicted water solubility for this substance is 0.001987 mg/L.

Reference 6

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:

Episuite and WSKOWWIN models are well documented and commonly used QSAR for predicting the water solubility of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requiement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

WSKOWWIN in EPISuite 4 (2009) estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow). WSKOWWIN requires only a chemical structure to estimate Wsol.

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

UVCB: CAS number: 91053-01-9 Representative SMILES structure: CC(C)CCC(C)CCC(C)C

Water solubility:

0.13 mg/L

Temp.:

20 °C

pH:

7

Conclusions:

The predicted water solubility for this substance is 0.1301 mg/L.

Executive summary:

The solubility of this substance has been predicted using the EPISUITE v4.11 (2017) WSKOWWIN program that uses methodology described by Meylan et al. (1996). The predicted water solubility for this substance is 0.1301 mg/L.

Reference 7

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:

Episuite and WSKOWWIN models are well documented and commonly used QSAR for predicting the water solubility of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requiement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

WSKOWWIN in EPISuite 4 (2009) estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow). WSKOWWIN requires only a chemical structure to estimate Wsol.

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

UVCB: CAS number: 9003-29-6 Representative SMILES structure: C=C(CC)C(C)C(C)CC(CC)C(C(C)C)

Water solubility:

0.002 mg/L

Temp.:

20 °C

pH:

7

Conclusions:

The predicted water solubility for this substance is 0.001967 mg/L.

Executive summary:

The solubility of this substance has been predicted using the EPISUITE v4.11 (2017) WSKOWWIN program that uses methodology described by Meylan et al. (1996). The predicted water solubility for this substance is 0.001967 mg/L.

Reference 8

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:

Episuite and WSKOWWIN models are well documented and commonly used QSAR for predicting the water solubility of chemicals. Substances within LOA fall within the applicability domain of these models and they have been recommended by ECHA in the Information Requiement Guidelines.

Reason / purpose for cross-reference:

(Q)SAR model reporting (QMRF)

Principles of method if other than guideline:

WSKOWWIN in EPISuite 4 (2009) estimates the water solubility (WSol) of an organic compound using the compounds log octanol-water partition coefficient (Kow). WSKOWWIN requires only a chemical structure to estimate Wsol.

GLP compliance:

no

Type of method:

other: QSAR

Specific details on test material used for the study:

UVCB: CAS number: 97280-83-6 Representative SMILES structure: C=C(C)CCCCCCCCC

Water solubility:

0.101 mg/L

Temp.:

20 °C

pH:

7

Conclusions:

The predicted water solubility for this substance is 0.1009 mg/L.

Executive summary:

The solubility of this substance has been predicted using the EPISUITE v4.11 (2017) WSKOWWIN program that uses methodology described by Meylan et al. (1996). The predicted water solubility for this substance is 0.1009 mg/L.

Description of key information

The water solubility for tributene (C12) was determined to be < 2.4 mg/L, based on the OECD Guideline 105 (Water Solubility).

In the absence of measured data for the solubility of other butylene oligomers, solubility was estimated using WSKOWWIN in EPISuite 4 (v4 .1) which estimates the water solubility of an organic compound using the compounds log octanol-water partition coefficient. The predicted water solubility for the butylene oligomers (C8 -C20) ranged from 0.00002017 to 4.04 mg/L.