Registration Dossier
Registration Dossier
Please be aware that this old REACH registration data factsheet is no longer maintained; it remains frozen as of 19th May 2023.
The new ECHA CHEM database has been released by ECHA, and it now contains all REACH registration data. There are more details on the transition of ECHA's published data to ECHA CHEM here.
Use of this information is subject to copyright laws and may require the permission of the owner of the information, as described in the ECHA Legal Notice.
EC number: 220-329-5 | CAS number: 2720-73-2
Water solubility
Administrative data
Link to relevant study record(s)
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- not applicable
- 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:
- QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR method (WATERNT(v.1.01))
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 134.9 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WATERNT(v.1.01)
- Conclusions:
- Interpretation of results (migrated information): moderately soluble (100-1000 mg/L)
Substance is predicted by QSAR method to be moderately soluble( 134.9 mg/l) with water - Executive summary:
A QSAR method predicts that the substance is moderately soluble (100 -1000 mg/l) with water.
- Endpoint:
- water solubility
- Type of information:
- (Q)SAR
- Adequacy of study:
- weight of evidence
- Study period:
- not applicable
- 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:
- QSAR prediction: US EPA accepted QSAR method for organic chemicals properties assessment.
- Qualifier:
- no guideline required
- Principles of method if other than guideline:
- QSAR method (WSKOW v1.42)
- GLP compliance:
- no
- Remarks:
- QSAR method
- Type of method:
- other: QSAR
- Water solubility:
- 191 100 mg/L
- Temp.:
- 25 °C
- pH:
- 7
- Remarks on result:
- other: WSKOW v1.42
- Conclusions:
- Interpretation of results (migrated information): very soluble (> 10000 mg/L)
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 191100 mg/l) with water. - Executive summary:
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 191100 mg/l) with water.
Referenceopen allclose all
Overview of QSARs estimations onWater Solubility of potassium O-pentyl dithiocarbonate
Method
|
Results |
Remarks |
Reference |
|
QSAR estimate |
Water Sol (v1.01 est): 134.9 mg/L SMILES : S=C(S(K))OCCCCC CHEM : Carbonodithioic acid, O-pentyl ester, potassium salt MOL FOR: C6 H11 O1 S2 K1 MOL WT : 202.37 TYPE
TYPE | NUM | WATER SOLUBILITY FRAGMENT DESCRIPTION | COEFF | VALUE
Frag | 1 | -CH3 [aliphatic carbon] |-0.3213 | -0.3213 Frag | 4 | -CH2- [aliphatic carbon] |-0.5370 | -2.1481 Frag | 1 | -S- [aliphatic attach] |-0.0993 | -0.0993 Frag | 1 | -C(=S)-O [aliphatic attach] |-0.8568 **| -0.8568 Const | | Equation Constant | | 0.2492
NOTE | | An estimated coefficient (**) used | Log Water Sol (moles/L) at 25 dec C = -3.1761 Water Solubility (mg/L) at 25 dec C = 134.9 |
Valid with restrictions (2); QSAR method; Estimated values |
WATERNT(v.1.01) |
|
Overview of QSARs estimations onWater Solubility of potassium O-pentyl dithiocarbonate
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Water Sol: 1.911e+005 mg/L
SMILES : S=C(S(K))OCCCCC CHEM : Carbonodithioic acid, O-pentyl ester, potassium salt MOL FOR: C6 H11 O1 S2 K1 MOL WT : 202.37 WSKOW v1.42 Results Log Kow (estimated) : -0.76 Log Kow (experimental): not available from database Log Kow used by Water solubility estimates: -0.76
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 Correction Factors
Log Water Solubility (in moles/L) : -0.025 Water Solubility at 25 deg C (mg/L): 1.911e+005 |
Valid with restrictions (2); QSAR method; Estimated values |
WSKOW v1.42
|
Description of key information
Substance is predicted by QSAR method (EPI Suite v 4.1/WATERNTv 1.01) to be moderately soluble( 134.9 mg/l) with water.
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 191100 mg/l) with water.
Key value for chemical safety assessment
- Water solubility:
- 134.9 mg/L
- at the temperature of:
- 25 °C
Additional information
Substance is predicted by QSAR method (EPI Suite v 4.1/WATERNTv 1.01) to be moderately soluble ( 134.9 mg/l) with water.
Substance is predicted by QSAR method (EPI Suite v 4.1/WSKOW v1.42 ) to be very soluble ( 191100 mg/l) with water.
Information on Registered Substances comes from registration dossiers which have been assigned a registration number. The assignment of a registration number does however not guarantee that the information in the dossier is correct or that the dossier is compliant with Regulation (EC) No 1907/2006 (the REACH Regulation). This information has not been reviewed or verified by the Agency or any other authority. The content is subject to change without prior notice.
Reproduction or further distribution of this information may be subject to copyright protection. Use of the information without obtaining the permission from the owner(s) of the respective information might violate the rights of the owner.
