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EC number: 220-977-9 | CAS number: 2956-12-9
Partition coefficient
Administrative data
Link to relevant study record(s)
- Endpoint:
- partition coefficient
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- 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. KOWWIN v1.68
- GLP compliance:
- no
- Remarks:
- not applicable
- Type of method:
- other: QSAR
- Partition coefficient type:
- octanol-water
- Type:
- log Pow
- Partition coefficient:
- 3.33
- Temp.:
- 25 °C
- pH:
- 7
- Details on results:
- The standard error cited for the QSAR is 0.33.
- Conclusions:
- A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.33 for this substance.
- Executive summary:
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.33 for this substance.
Reference
Overview of QSARs estimations on Partition coefficient of S-allyl O-pentyl dithiocarbonate/Carbonic acid, dithio-, S-allyl O-pentyl ester/AIAXE
Method
|
Results |
Remarks |
Reference |
QSAR estimate |
Log Kow(version 1.68 estimate): 3.33 SMILES : O(C(=S)SCC=C)CCCCC CHEM : Carbonic acid, dithio-, S-allyl O-pentyl ester MOL FOR: C9 H16 O1 S2 MOL WT : 204.35 LOGKOW FRAGMENT DESCRIPTION COEFF | VALUE -CH3 [aliphatic carbon] | 0.5473 | 0.5473 -CH2- [aliphatic carbon] | 0.4911 | 2.4555 =CH2 [olefinic carbon] | 0.5184 | 0.5184 =CH- or =C< [olefinc carbon] | 0.3836 | 0.3836 -S- [aliphatic attach] |-0.4045 | -0.4045 -C(=S)-O [aliphatic attach] |-0.4000**| -0.4000 Const | | Equation Constant | | 0.2290 NOTE | | An estimated coefficient (**) used Log Kow = 3.3293 |
Valid with restrictions (2); QSAR method; Estimated values |
KOWWIN (v.1.68) |
Description of key information
A reliable QSAR method predicts a value for the partition co-efficient (logKow) of 3.33 for this substance.
Key value for chemical safety assessment
- Log Kow (Log Pow):
- 3.33
- at the temperature of:
- 25 °C
Additional information
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