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Physical & Chemical properties

Partition coefficient

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Endpoint:
partition coefficient
Type of information:
(Q)SAR
Adequacy of study:
weight of evidence
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:
Internationally accepted calculation method EPI-SUITE EPA(USA)
1. SOFTWARE
EPI-SUITE EPA (USA)

2. MODEL (incl. version number)
KOWWIN v1.68

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
SMILES : NC(=O)NN(CL)(H)(H)H

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
The QMRF is available in "Attached justification".

5. APPLICABILITY DOMAIN
The QPRF is available in “Attached justification”.

6. ADEQUACY OF THE RESULT
The QPRF is available in “Attached justification”.
Guideline:
other: Reach Guidance on QSARs R.6
Principles of method if other than guideline:
Calculation by EPI-SUITE KOWWIN v1.68.
GLP compliance:
no
Partition coefficient type:
octanol-water
Specific details on test material used for the study:
SMILES:NC(=O)NN(CL)(H)(H)H
Key result
Type:
log Pow
Partition coefficient:
ca. -4.99
Remarks on result:
other: QSAR predicted value.

KOWWIN v 1.68 predicted that test item has partition coefficient Log Kow of -4.99.

Conclusions:
The estimated value of partition coefficient Log Kow is -4.99 (KOWWIN v 1.68).
Executive summary:

The estimated value of partition coefficient Log Kow is -4.99 (KOWWIN v 1.68).

Endpoint:
partition coefficient
Type of information:
experimental study
Adequacy of study:
weight of evidence
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
data from handbook or collection of data
Remarks:
HANSCH,C ET AL. (1995)
Principles of method if other than guideline:
The data obtained from (HANSCH,C ET AL. (1995)), expr. database
GLP compliance:
not specified
Type of method:
calculation method (fragments)
Partition coefficient type:
octanol-water
Key result
Type:
log Pow
Partition coefficient:
ca. -2.75
Remarks on result:
other: (Exper. database match)
Conclusions:
Partition coeficient of semicarbazide hydrochloride, obtained from Exper. database is Log Kow of -2.75.
Executive summary:

According the data obtained from Internationally accepted calculation method EPISuite,based on the data from experimental database, the Log Kow value is - 2.75 for semicarbazide hydrochloride.

Description of key information

Weight of evidence: Internationally accepted calculation method EPI-SUITE EPA(USA).The estimated value of partition coefficient Log Kow is -4.99 (KOWWIN v 1.68). Partition coeficient Log Kow of semicarbazide hydrochloride, obtained from Exper. database match is -2.75. (Hansch, C et al.)

Key value for chemical safety assessment

Log Kow (Log Pow):
-4.99

Additional information

Weight of evidence: Internationally accepted calculation method EPI-SUITE EPA(USA).The estimated value of partition coefficient Log Kow is -4.99 (KOWWIN v 1.68). According the data obtained from Internationally accepted calculation method EPI-SUITE EPA(USA) ,based on the data from experimental database, the Log Kow value is - 2.75 for semicarbazide hydrochloride.