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Physical & Chemical properties

Water solubility

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Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.792 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 5.47 (estimated)

SMILES : Cc1coc2c1CC3C(=CC=CC3(C2)C)C

MOL FOR: C15H18O1

MOL WT : 214.31

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 5.47

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 5.47

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 corrections factors

Log Water Solubility (in moles/L) : -5.432

Water Solubility at 25 deg C (mg/L): 0.7923

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.7923 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.009 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 7.18 (estimated)

SMILES : C/C/1=C\CC/C(=C/CC(=C(C)C)CC1)/C

MOL FOR: C15H24

MOL WT : 204.36

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 7.18

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 7.18

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:

Hydrocarbon -0.537

Log Water Solubility (in moles/L) : -7.356

Water Solubility at 25 deg C (mg/L): 0.008994

Conclusions:
Interpretation of results: insoluble (<0.1 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.008994 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.118 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 6.42 (estimated)

SMILES : Cc1coc2c1CC(C(C2)(C)C=C)C(=C)C

MOL FOR: C15H20O1

MOL WT : 216.33

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 6.42

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 6.42

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 corrections factors

Log Water Solubility (in moles/L) : -6.261

Water Solubility at 25 deg C (mg/L): 0.1185

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.1185 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.014 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 6.96 (estimated)

SMILES : CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C

MOL FOR: C15H24

MOL WT : 204.36

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 6.96

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 6.96

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:

Hydrocarbon -0.537

Log Water Solubility (in moles/L) : -7.174

Water Solubility at 25 deg C (mg/L): 0.01368

Conclusions:
Interpretation of results: insoluble (<0.1 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.01368 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.679 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 5.54 (estimated)

SMILES : Cc1coc2c1CC3C(=C)CC=CC3(C2)C

MOL FOR: C15H18O1

MOL WT : 214.31

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 5.54

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 5.54

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 corrections factors

Log Water Solubility (in moles/L) : -5.499

Water Solubility at 25 deg C (mg/L): 0.6789

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.6789 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.011 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 7.09 (estimated)

SMILES : CC(=C1CC[C@@]([C@@H](C1)C(=C)C)(C)C=C)C

MOL FOR: C15H24

MOL WT : 204.36

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 7.09

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 7.09

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:

hydrocarbon -0.537

Log Water Solubility (in moles/L) : -7.285

Water Solubility at 25 deg C (mg/L): 0.0106

Conclusions:
Interpretation of results: insoluble (<0.1 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.0106 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.013 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 6.99 (estimated)

SMILES : C1(=C\CCC(\C=C\C(C(C)C)CC1)=C)\C

MOL FOR: C15H24

MOL WT : 204.36

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 6.99

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 6.99

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:

hydrocarbon -0.537

Log Water Solubility (in moles/L) : -7.202

Water Solubility at 25 deg C (mg/L): 0.01283

Conclusions:
Interpretation of results: insoluble (<0.1 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.01283 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.012 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 7.04 (estimated)

SMILES : C(CC(C=C)(C)C1C(=C)C)C(C1)C(=C)C

MOL FOR: C15H24

MOL WT : 204.36

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 7.04

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 7.04

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:

Hydrocarbon -0.537

Log Water Solubility (in moles/L) : -7.241

Water Solubility at 25 deg C (mg/L): 0.01172

Conclusions:
Interpretation of results: insoluble (<0.1 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.01172 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 9.13 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 4.77 (estimated)

SMILES : CC1=CC2C(CCC(C2CC1)(C)O)C(C)C

MOL FOR: C15H26O1

MOL WT : 222.37

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 4.77

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 4.77

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:

alcohol, aliphatic 0.510

Log Water Solubility (in moles/L) : -4.387

Water Solubility at 25 deg C (mg/L): 9.13

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 9.13 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.05 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 6.55 (estimated)

SMILES : C=CC1(C)CCC(C(C)(C)OC(C)=O)CC1C(=C)

MOL FOR: C17H28O2

MOL WT : 264.41

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 6.55

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 6.55

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 corrections factors

Log Water Solubility (in moles/L) : -6.723

Water Solubility at 25 deg C (mg/L): 0.05005

Conclusions:
Interpretation of results: insoluble (<0.1 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.05005 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.164 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 5.88 (estimated)

SMILES : C=C(C)C(CC(C(C)=CO1)=C1C2)C2(C)C=COC(C)=O

MOL FOR: C17H22O3

MOL WT : 274.36

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 5.88

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 5.88

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 corrections factors

Log Water Solubility (in moles/L) : -6.224

Water Solubility at 25 deg C (mg/L): 0.1636

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.1636 mg/L at 25°C.

Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
Study period:
run on 2018
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 limited documentation / justification
Justification for type of information:
QSAR prediction: The value is not an experimental result, however the QSAR model is recommended by the ECHA guidance document on information requirements, and is well documented with regard to validation parameters according to OECD principles. Moreover, the substance is fully characterised towards the applicability domain.
Reason / purpose for cross-reference:
reference to other study
Principles of method if other than guideline:
QSAR estimation
Water solubility:
ca. 0.36 mg/L
Temp.:
25 °C
Remarks on result:
other: pH not reported
Details on results:
pH not reported, no melting point used.
Input: LogKow = 5.66 (estimated)

SMILES : C0C1C=C(C)CC2OCC(C)C2CC=C(C)C1

MOL FOR: C16H22O2

MOL WT : 246.35

---------------------------------- WSKOW v1.42 Results ------------------------

Log Kow (estimated) : 5.66

Log Kow (experimental): not available from database

Log Kow used by Water solubility estimates: 5.66

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 corrections factors

Log Water Solubility (in moles/L) : -5.835

Water Solubility at 25 deg C (mg/L): 0.3603

Conclusions:
Interpretation of results: slightly soluble (0.1-100 mg/L)
Executive summary:

The water solubility of the test substance was estimated using the recommended QSAR model WSKowWin v1.42. Even if the result shall be considered with restrictions considering the type of information (QSAR), it is nevertheless an indication of low solubility of substance.

The calculated water solubility is 0.3603 mg/L at 25°C.

Description of key information

Water solubility of known components of the substance ranging between 0.008994 and 9.13 mg/L at ambient temperature (QSAR).

Key value for chemical safety assessment

Additional information

No study was conducted on the substance itself.

The test item is a natural complex substance (NCS). It is a UVCB with constituents of different solubility. Therefore the global solubility of the substance will depend on the loading rate (with varying ratio of constituents in the dissolved phase).

Even if the substance is a mixture of several constituents, 12 of them represent the identity of the substance in the substance identity profie (SIP) and in the boundary composition (see point 1.2).

Therefore a Weight of Evidence approach was considered and the water solubility of the known constituents of the substance was gathered (QSAR estimations).

QSAR estimations for 12 major constituents of the substance (EPISuite- WSKowWin v1.42):

- furanoeudesma-1,3 -diene 0.7923 mg/L

-curzerene 0.1185 mg/L

-lindestrene 0.6789 mg/L

-methoxy furanogermacrene 0.3603 mg/L

-beta elemene 0.01172 mg/L

-germacrene B 0.008994 mg/L

-delta elemene 0.01368 mg/L

-elemol acetate 0.05005 mg/L

-elematetraen-2 -yl,8,12,epoxy,acetate 0.1636 mg/L

-T-cadinol 9.13 mg/L

-germacrene D 0.01283 mg/L

-gamma elemene 0.0106 mg/L