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Water solubility

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Reference
Endpoint:
water solubility
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
01 November 2016
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
Guideline:
other: REACH Guidance on QSARs, OECD 105 Water Solubility (1995)
Principles of method if other than guideline:
- Principle of test: This calculation method predicts the endpoint value which would be expected when testing the substance under experimental conditions in a laboratory following the OECD Guideline for Testing of Chemicals No. 105, "Water Solubility". The appraoch determines the water solubility for each meaurable (> 1 %) constiuent in accordance with OECD recommandations for QSAR modeling (OECD, 2004).
- Short description of test conditions: N/A
- Parameters analysed / observed: water solubility
Specific details on test material used for the study:
Constituent 1 SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]34CO[C@@](C)(CC[C@H]23)O4
Constituent 2 SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]34CO[C@](C)(CC[C@H]23)O4
Constituent 3 SMILES: CC1(C)CCC[C@@]3(C)[C@H]1CC[C@@]2(C)OC4(C)CC[C@@]23O4
Constituent 4 SMILES: CC4(C)CCCC3C1(C)CCC5(C)OCC1(CC2OC234)O5
Constituent 5 SMILES: C=C2CC[C@H]1C(C)(C)CCC[C@]1(C)[C@H]2CCC(C)=O
Constituent 6 SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]34COC(C)(CC[C@H]23)OO4
Constituent 7 SMILES: CC(=O)CC[C@H]1C(=O)CC[C@H]2C(C)(C)CCC[C@]12C
Constituent 8 SMILES: CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]34CO[C@@](C)(CC[C@]23O)O4
Constituent 9 SMILES: CC(=O)CC[C@H]1[C@@H](OC=O)CC[C@H]2C(C)(C)CCC[C@]12C
Constituent 10 SMILES: CC3(C)CCC[C@]4(C)[C@H]1CCC2(C)OC[C@]1(O2)[C@H](O)C[C@@H]34
Key result
Water solubility:
0.53 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value
Remarks:
Result for Constituent 1: (3R,5aS,7aS,11aS,11bR)-3,8,8,11a-tetramethyldodecahydro-3,5a-epoxynaphtho[2,1-c]oxepine.
Key result
Water solubility:
0.53 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value.
Remarks:
Result for constituent 2: (3S,5aR,7aS,11aS,11bR)-3,8,8,11a-tetramethyldodecahydro-3,5a-epoxynaphtho[2,1-c]oxepine.
Key result
Water solubility:
0.49 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value.
Remarks:
Results for constituent 3: (4aR,6aS,10aS,10bS)-3,4a,7,7,10a-pentamethyldecahydro-1H,4aH-3,10b-epoxybenzo[f]chromene
Key result
Water solubility:
5.95 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value.
Remarks:
Result for constituent 4: 4,4,9,11a-tetramethyldecahydro-2H-6a,9-epoxyoxireno[4,4a]naphtho[2,1-c]oxepine
Key result
Water solubility:
0.45 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value
Remarks:
Result for constituent 5: 4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-2-butanone
Key result
Water solubility:
0.17 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value.
Remarks:
Result for constiuent 6: (5aR,7aS,11aS,11bR)-3,8,8,11a-tetramethyldodecahydro-3,5a-epidioxynaphtho[2,1-c]oxepine
Key result
Water solubility:
36.29 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value.
Remarks:
Result for constituent 7: (-)-(1R,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)octahydro-2(1H)-naphthalenone
Key result
Water solubility:
20.1 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value.
Remarks:
Result for constituent 8: (3R,5aR,7aS,11aS,11bS)-3,8,8,11a-tetramethyldecahydro-3,5a-epoxynaphtho[2,1-c]oxepin-11b(1H,5H)-ol
Key result
Water solubility:
3.95 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value.
Remarks:
Result for constituent 9: (1R,2S,4aS,8aS)-5,5,8a-trimethyl-1-(3-oxobutyl)decahydro-2-naphthalenyl formate
Key result
Water solubility:
14.22 mg/L
Conc. based on:
other: single constituent
Temp.:
25 °C
Remarks on result:
other: QSAR predicted value.
Remarks:
Result for constituet 10: (5aS,6R,7aS,11aS,11bR)-3,8,8,11a-tetramethyldodecahydro-3,5a-epoxynaphtho[2,1-c]oxepin-6(5H)-ol
Details on results:
Results were obtained using the WATERNT v1.01 model (which is integrated in the Estimation Programme Interface (EPI) Suite programme for Microsoft Windows v4.11) can estimate the water solubility using methodology developed by the U.S. EPA and Syracuse Research Corporation (SRC). The model a can be used to estimate water solubility from physico-chemical properties (partition coefficient (log Kow)).

The program estimates this physico-chemical property using an atom/group fragmentation contribution (AFC) method based on the use of structural fragments and corresponding correction factors for a target substance from computerised Structure Activity Relationships (SARs).

The applicability domain for the QSAR are based on training sets of chemicals and validation datasets:

1. MW (molecular weight) range domain
It is recommended to consider that the water solubility estimates outside the training set (and/or validation set) are potentially less accurate.
Training Set Molecular Weights:
Minimum MW:  30.30 (e.g. Formaldehyde)
Maximum MW:  627.62 (e.g. hexabromobiphenyl)
Average MW:  187.74

2. Water solubility:
Minimum (log moles/L)):  -13.1719 (e.g. Dechlorane Plus)
Maximum (mg/L):  miscible: 6660000 (e.g. 1,8-anthraquinonedisulfonic acid)
Conclusions:
For this substance based on each consituent, the QSAR (WATERNT v1.01) estimated water solubility is 0.17 to 36.29 mg/L.
Executive summary:

WATERNT v1.01 was used to estimate the water solubility of each of the main constituents of Reaction products of 3-methyl-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylenedecahydro-1-naphthalenyl]-1-penten-3-ol, cyclized (constituents > 1 %).

For this substance based on each consituent, the QSAR (WATERNT v1.01) estimated water solubility is 0.17 to 36.29 mg/L.

Description of key information

Water solubility = 0.17 to 36.29 mg/L, QSAR predicted value based on OECD 105 methodologies (WATERNT v1.01), Anon., 2016.

Key value for chemical safety assessment

Additional information

The substance is a UVCB with a range of water solubilityfrom 0.17 to 36.29 mg/L, based on QSAR predictions of its main constituents.