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Ecotoxicological information

Short-term toxicity to aquatic invertebrates

Administrative data

Endpoint:
short-term toxicity to aquatic invertebrates
Type of information:
(Q)SAR
Adequacy of study:
key study
Study period:
2010
Reliability:
1 (reliable without restriction)
Justification for type of information:
QSAR prediction: migrated from IUCLID 5.6

Data source

Reference
Reference Type:
study report
Title:
Unnamed
Year:
2010
Report Date:
2010

Materials and methods

Test guideline
Qualifier:
according to
Guideline:
other: OECD Series on Testing and Assessment No. 69
Principles of method if other than guideline:
GUIDANCE DOCUMENT ON THE VALIDATION OF (QUANTITATIVE) STRUCTURE-ACTIVITY RELATIONSHIP [(Q)SAR] MODELS
GLP compliance:
no

Test material

Reference
Name:
Unnamed
Type:
Constituent
Details on test material:
the endpoint information of the 1,1-cyclohexanediacetic acid monoamide (CAM) was used to predict the same endpoints for the target cyclohexanediacetic acid (CDA)

Sampling and analysis

Analytical monitoring:
no

Test solutions

Vehicle:
no

Study design

Test type:
other: in silico prediction

Results and discussion

Effect concentrations
Dose descriptor:
LC50
Effect conc.:
922.77 mg/L

Any other information on results incl. tables

Since read-across represents a limited andad hoc approach to grouping, it is important to provide supporting information that strengthens the case for the read-across. Thus, in addition to the endpoint being read-across, it is considered also useful to show that the analog and the target are (qualitatively or quantitatively) similar with respect to additional properties, relevant to the endpoint. The vast majority of models for acute aquatic toxicity onDaphnia magnaare hydrophobicity based, however, more complex models and approaches were also proposed as mentioned by Netzevaet al., (T. Netzeva et al.,QSAR Comb.Sci., 27, 2008,1, 77 – 90), based on electrophilic parameters, H bonding acceptors and donors, as well as solubility. The comparison of CAM and CDA in terms of the above mentioned physicochemical properties is illustrated in the table below.

Structure

MW

LogP

H bonding

acceptors

H bonding

donors

Solubility

in pure water (mg/ml)

CAM

199.25

0.71

4

3

6.77 (pH 3.1)

CDA

200.23

1.27

4

2

10.18 (pH 2.86)

 

Conclusions:

The identified analog, i.e. 1,1-cyclohexanediacetic acid monoamide (CAM), can be considered structurally sufficient similar to the target, cyclohexanediacetic acid (CDA), to apply the read-across approach. In addition, the read-across between CAM and CDA is further supported by their similarity with respect to the physicochemical properties relevant to the acute toxicity on Daphnia magna. Therefore, the experimental test result on the acute toxicity on Daphnia magna of 1,1-cyclohexanediacetic acid monoamide (CAM) (RCC study n.849544) can be read-across to CDA, concluding that CDA is not toxic on Daphnia magna.

QSAR MODEL

Endpoint: Acute toxicity onDaphnia magna.

Tool

Prediction LC50(mg/L)

Applicability domain

ECOSAR

922.770

Max LogP = 5

Max MW = 1000

 

 

Applicant's summary and conclusion

Validity criteria fulfilled:
not applicable
Conclusions:
ECOSAR
Prediction of lethal dose (LC50 mg/L): 922.770
ECOSAR: Conclusions
CDA is predicted not toxic on Daphnia magna, being CDA predicted with a LC50 mg/L equal to 922.770.