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Physical & Chemical properties

Partition coefficient

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Administrative data

Link to relevant study record(s)

Reference
Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
accepted calculation method
Justification for type of information:
Calculation by EPI Suite KOWWIN v1.67 for CAS nr 24887-06-7
Qualifier:
no guideline required
Principles of method if other than guideline:
The partition coeffcient was predicted based on QSAR (KOWWIN v 1.67)
GLP compliance:
no
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
-3.8
Remarks on result:
other: Log Pow predicted by QSAR (KOWWIN v1.67). Temperature and pH were not measured.
Details on results:
Log Kow(version 1.67 estimate): -3.80

SMILES : O=S1O[Zn]2(OCS(=O)O2)OC1
CHEM : Zinc, bis(hydroxymethanesulfinato-o#S,o1)-, (T-4)-
MOL FOR: C2 H4 O6 S2 Zn1
MOL WT : 253.56
-------+-----+--------------------------------------------+---------+--------
TYPE | NUM | LOGKOW FRAGMENT DESCRIPTION | COEFF | VALUE
-------+-----+--------------------------------------------+---------+--------
Frag | 2 | -CH2- [aliphatic carbon] | 0.4911 | 0.9822
Frag | 2 | -O- [oxygen, aliphatic attach] |-1.2566 | -2.5132
Frag | 2 | -SO-O [sulfonate, aliph att] |-0.9000**| -1.8000
Frag | 1 | Zinc [Zn] |-0.7000**| -0.7000
Const | | Equation Constant | | 0.2290
-------+-----+--------------------------------------------+---------+--------
NOTE | | An estimated coefficient (**) used |
-------+-----+--------------------------------------------+---------+--------
Log Kow = -3.8020
Conclusions:
The estimated value for Log Kow for the test item based on Kowwin (v1.67) is -3.80.

Description of key information

The estimated value for Log Kow for the test item based on Kowwin (v1.67) is -3.80.

Key value for chemical safety assessment

Log Kow (Log Pow):
-3.8

Additional information