Registration Dossier

Physical & Chemical properties

Additional physico-chemical information

Administrative data

Endpoint:
additional physico-chemical information
Type of information:
(Q)SAR
Adequacy of study:
key study
Reliability:
1 (reliable without restriction)
Rationale for reliability incl. deficiencies:
other: Comparable to guideline study
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6
Cross-reference
Reason / purpose:
reference to same study

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2003
Report Date:
2003

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
a) Calculation based on measured vapour pressure and water solubility
b) QSAR estimate using program Henrywin
GLP compliance:
no
Endpoint investigated:
other: Henry's Law Constant

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
Potassium sorbate (CAS-No.: 24634-61-5) and sorbic acid (CAS-No.:110-44-1) were used for QSAR estimation

Results and discussion

Results:
a) experimentally based:
H = 2.77E-09 Pa × m³/mol

b) QSAR estimates:
H = 5.72 E-05 Pa × m³/mol (bond contributions)
H = 4.99 E-06 Pa × m³/mol (group contributions)

Applicant's summary and conclusion

Conclusions:
The estimate based on experimental data is considered to be more reliable since the QSAR model is unable to take into account the ionic nature of the test substance in solution.

a) experimentally based:
H = 2.77 E-09 Pa × m³/mol

b) QSAR estimates:
H = 5.72 E-05 Pa × m³/mol (bond contributions)
H = 4.99 E-06 Pa × m³/mol (group contributions)