Registration Dossier

Administrative data

Endpoint:
acute toxicity: other routes
Type of information:
(Q)SAR
Adequacy of study:
supporting study
Reliability:
2 (reliable with restrictions)
Rationale for reliability incl. deficiencies:
other: see 'Remark'
Remarks:
A real grade of toxicity of a NOAEL is not possible to evaluate with the aid of the modeling tool. It delivers only information about “direction” of toxicity and states that the substance is of unknown toxicity (“Class III” according to the modeling tool).
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2011
Report date:
2011

Materials and methods

Test guideline
Qualifier:
no guideline required
Principles of method if other than guideline:
Prediction by the Toxtree modelling tool
GLP compliance:
no

Test material

Constituent 1
Reference substance name:
3-(1-Pyridinio)-1-propanesulfonate
IUPAC Name:
3-(1-Pyridinio)-1-propanesulfonate
Constituent 2
Chemical structure
Reference substance name:
1-(3-sulphonatopropyl)pyridinium
EC Number:
239-491-3
EC Name:
1-(3-sulphonatopropyl)pyridinium
Cas Number:
15471-17-7
Molecular formula:
C8H11NO3S
IUPAC Name:
1-(3-sulfopropyl)pyridin-1-ium
Details on test material:
Chemical 3-(1-Pyridinio)-1-propanesulfonate evaluated by Toxtree modeling tool

Test animals

Species:
other: not applicable

Administration / exposure

Route of administration:
other: not applicable

Results and discussion

Effect levels
Dose descriptor:
other: Prediction
Effect level:
other: Class III substances are those that permit no strong initial presumption of safety, or may even suggest significant toxicity or have reactive functional groups
Based on:
other: QSAR rules evaluating structural alerts
Remarks on result:
other: Substance allocated in the “TOXTREE Toxicity Class III”, which is characteristical for substances with a possibly high level of toxicity. Prediction is based on identification of aromatic ring with complex substituent, a structural alert for toxicity.

Any other information on results incl. tables

Explanations of QSAR rules

Q1.Normal constituent of the body No Q2.Contains functional groups associated with enhanced toxicity Yes Class High (Class III)

Applicant's summary and conclusion

Conclusions:
No prediction was possible for the test substance, as Class III substances are those that permit no strong initial presumption of safety, or may even suggest significant toxicity or have reactive functional groups.
Executive summary:

For 3-(1-Pyridinio)-1-propanesulfonate, no prediction was possible, as it was classified as a Class III substance and those do not permit a strong initial presumption of safety, or may even suggest significant toxicity or have reactive functional groups.