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Short-term toxicity to fish

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Endpoint:
short-term toxicity to fish
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:
1. SOFTWARE
ECOSAR Profile

2. MODEL (incl. version number)
ECOSAR Version 1.11

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1cccc2cccnc12

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Fish

5. APPLICABILITY DOMAIN
- Structural and mechanistic domains: Phenols
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no
Specific details on test material used for the study:
Structural information
SMILES:
Oc1cccc2cccnc12

Numerical identifiers
EC#: 205-711-1
CAS#: 148-24-3

Chemical names:

8-Hydroxyquinoline
8-hydroxyquinoline (
oxyquinoline) (8-qui
nolinol)
8-Quinolinol
Analytical monitoring:
not required
Vehicle:
no
Test organisms (species):
other: Fish specie not specified
Test type:
static
Water media type:
not specified
Limit test:
no
Total exposure duration:
96 h
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
45 mg/L
Nominal / measured:
estimated
Conc. based on:
not specified
Basis for effect:
mortality
Remarks on result:
other:
Remarks:
Values used to Generate ECOSAR Profile -------------------------------------- Log Kow: 1.662 (EPISuite Kowwin v1.68 Estimate) Wat Sol: 417 (mg/L, PhysProp DB exp value)
Validity criteria fulfilled:
yes
Conclusions:
LC50 (96h) 45 mg/l is predicted.
Endpoint:
short-term toxicity to fish
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:
1. SOFTWARE
QSAR Toolbox

2. MODEL (incl. version number)
QSAR Toolbox 4.1
Database version: 4.1

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1cccc2cccnc12 CAS: 148-24-3

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Fish

5. APPLICABILITY DOMAIN
- Structural and mechanistic domains:

Database(s) used:
- Aquatic ECETOC
- Aquatic OASIS
- ECHA CHEM
- ECOTOX

Category boundaries (applicability domain):
- Active descriptor(s) range:
- log Kow: from 1.51 to 6.39 target chemical is in domain
- Response range:
- EC50 LC50: from 3.38 to 6.63 log(1/mol/L) (from 0.0612 to 44.7 mg/L)

Profilers:
- US-EPA New Chemical Categories (primary grouping) target chemical is in domain
- Substance type (subcategorization) target chemical is in domain
- US-EPA New Chemical Categories (subcategorization) target chemical is in domain
- Aquatic toxicity classification by ECOSAR (subcategorization) target chemical is in domain
- Organic functional groups, Norbert Haider (checkmol) (subcategorization) target chemical is in domain

Additional data pruning:
Data inconsistency filter 8 value(s) from 7 chemical(s)
Filter by water solubility 25 value(s) from 11 chemical(s)

Manually eliminated data points:
none
Qualifier:
according to
Guideline:
other: REACH Guidance of QSARs R.6
GLP compliance:
no
Specific details on test material used for the study:
Structural information
SMILES:
Oc1cccc2cccnc12

Numerical identifiers
EC#: 205-711-1
CAS#: 148-24-3

Chemical names:

8-Hydroxyquinoline
8-hydroxyquinoline (
oxyquinoline) (8-qui
nolinol)
8-Quinolinol
Analytical monitoring:
not required
Vehicle:
no
Test organisms (species):
Pimephales promelas
Details on test organisms:
Predicted endpoint (OECD Principle 1 - Defined endpoint): Ecotoxicological Information -> Aquatic Toxicity -> Pimephales promelas -> EC50 LC50 -> Mortality -> Animalia (animals) -> Chordata (chordates) -> Actinopterygii (ray-finned fishes,spiny rayed fishes) -> 96 h
Test type:
static
Water media type:
not specified
Limit test:
no
Total exposure duration:
96 h
Key result
Duration:
96 h
Dose descriptor:
EC50
Effect conc.:
65.2 mg/L
Nominal / measured:
not specified
Conc. based on:
test mat.
Basis for effect:
mortality
Remarks on result:
other: Data gap filling method: Trend analysis, executed via AW "Ecotoxicological Endpoint"
Validity criteria fulfilled:
yes
Conclusions:
This report contains a QSAR prediction for the substance Quinoli-9-ol (CAS number: 148-24-3). The targeted susbtance was predicted to have an EC50 (mortality) of 65.2 mg/l. The large amount of experimental data on analogues assures a good reliability of the prediction and therefore it is considered to fulfil the minimun acceptance criteria.
Executive summary:

Based on the prediction done using the OECD QSAR toolbox version 4.1 with log kow as the primary descriptor and considering the five closest read across substances, the short term toxicity on fish was predicted for Quinolin-8 -ol

(CAS no 148 -24 -3). EC50 value was estimated to be 65 mg/L on the basis of intoxication for Pimephales promelas for 96 hrs duration. Hence, Quinolin-8 -ol was considered being low hazardous to aquatic vertebrates at environmentally relevant concentrations. Testing on fish was considered unneccesary since alternatives to animal testing showed a good reliability.

Endpoint:
short-term toxicity to fish
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:
1. SOFTWARE
VEGA

2. MODEL (incl. version number)
Fathead Minnow LC50 96h (EPA) 1.0.7

3. SMILES OR OTHER IDENTIFIERS USED AS INPUT FOR THE MODEL
Oc1cccc2cccnc12

4. SCIENTIFIC VALIDITY OF THE (Q)SAR MODEL
- Defined endpoint: Fish

5. APPLICABILITY DOMAIN
Global AD Index
AD index = 1
Explanation: the predicted compound is into the Applicability Domain of the model.
Similar molecules with known experimental value
Similarity index = 0.867
Explanation: strongly similar compounds with known experimental value in the training set have been found.
Accuracy of prediction for similar molecules
Accuracy index = 0.059
Explanation: accuracy of prediction for similar molecules found in the training set is good.
Concordance for similar molecules
Concordance index = 0.449
Explanation: similar molecules found in the training set have experimental values that agree with the predicted
value.
Maximum error of prediction among similar molecules
Max error index = 0.078
Explanation: the maximum error in prediction of similar molecules found in the training set has a low value,
considering the experimental variability.
Qualifier:
according to
Guideline:
other: REACH Guidance on QSARs R.6
GLP compliance:
no
Specific details on test material used for the study:
Structural information
SMILES:
Oc1cccc2cccnc12

Numerical identifiers
EC#: 205-711-1
CAS#: 148-24-3

Chemical names:

8-Hydroxyquinoline
8-hydroxyquinoline (
oxyquinoline) (8-qui
nolinol)
8-Quinolinol
Analytical monitoring:
not required
Test organisms (species):
other: Fathead Minnow
Test type:
static
Water media type:
not specified
Limit test:
no
Total exposure duration:
96 h
Duration:
96 h
Dose descriptor:
LC50
Effect conc.:
63.13 mg/L
Nominal / measured:
nominal
Conc. based on:
test mat.
Basis for effect:
mortality
Remarks on result:
other: Predicted toxicity [mg/l]: 63.13
Validity criteria fulfilled:
no
Conclusions:
Prediction is 63.13 mg/L

Description of key information

Testing on the aquatic vertebrates was considered not necessary as alternatives to testing were available and they demonstrated to be sufficient to fulfil the legal requirements related to Annex VIII, Section 9.1.3 of REACH. Therefore, the general rules for adaptation 1.2 and 1,3 of Annex XI of REACH regulation are met and applied. Furthermore, the substance is classified as Aquatic Acute 1 and Aquatic Chronic 1 (Harmonised classification according to Annex VI of CLP). The results obtained from the three QSAR models (QSAR Toolbox, VEGA and ECOSAR) were in the EC50 range: 45 -65,2 mg/l. The EC50 of 58.44 mg/l has been chosen as key for the CSA (average of the three QSAR predictions).

Key value for chemical safety assessment

LC50 for freshwater fish:
58.44 mg/L
LC50 for marine water fish:
58.44 mg/L

Additional information