1-(6-methoxy-2-naphthyl)ethan-1-one

Developmental toxicity / teratogenicity

Administrative data

Endpoint:

developmental toxicity

Type of information:

migrated information: read-across based on grouping of substances (category approach)

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Data source

Reference

Reference Type:

other: Predicted data

Title:

[R]: 327 mg/kg/day; Estimation for LOEL, NOEL for CAS 3900-45-6

Author:

Sustainability Support Service (Europe) AB

Year:

2014

Bibliographic source:

SSS QSAR Prediction Team

Materials and methods

Test guideline

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 3.1

GLP compliance:

no

Limit test:

no

Test material

Test material information

Constituent 1

Reference substance name:

1-(6-methoxy-2-naphthyl)ethan-1-one

EC Number:

223-453-8

EC Name:

1-(6-methoxy-2-naphthyl)ethan-1-one

Cas Number:

3900-45-6

Molecular formula:

C13H12O2

IUPAC Name:

1-(6-methoxynaphthalen-2-yl)ethan-1-one

Details on test material:

SMILES:C(C)(=O)c1cc2c(cc(OC)cc2)cc1

Test animals

Species:

rat

Strain:

not specified

Administration / exposure

Route of administration:

oral: gavage

Vehicle:

not specified

Duration of treatment / exposure:

90 days

Results and discussion

Results: maternal animals

Effect levels (maternal animals)

Dose descriptor:

other: not specified

Based on:

not specified

Basis for effect level:

other: not specified

Remarks on result:

other: not specified

Maternal abnormalities

Abnormalities:

not specified

Localisation:

not specified

Description (incidence and severity):

not specified

Results (fetuses)

Effect levels (fetuses)

Dose descriptor:

LOEL

Effect level:

64.2 mg/kg bw/day

Based on:

test mat.

Sex:

not specified

Basis for effect level:

other: fetotoxicity

Remarks on result:

other: not specified

Fetal abnormalities

Abnormalities:

not specified

Localisation:

other: not specified

Description (incidence and severity):

not specified

Overall developmental toxicity

Developmental effects observed:

not specified

Treatment related:

not specified

Any other information on results incl. tables

The prediction was based on dataset comprised from the following descriptors: NOEL,LOEL
Estimation method: Takes average value from the 5 nearest neighbours
Domain  logical expression:Result: In Domain

((("a" or "b" or "c" or "d" or "e" )  and ("f" and ( not "g") )  )  and ("h" and "i" )  )

Domain logical expression index: "a"

Referential boundary: The target chemical should be classified as Aryl AND Ether AND Fused carbocyclic aromatic AND Ketone AND Naphtalene by Organic functional groups

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Ether AND Fused carbocyclic aromatic AND Ketone AND Naphtalene AND Overlapping groups by Organic functional groups (nested)

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Aliphatic Carbon [CH] AND Aliphatic Carbon [-CH2-] AND Aliphatic Carbon [-CH3] AND Aromatic Carbon [C] AND Carbonyl, aliphatic attach [-C(=O)-] AND Carbonyl, olefinic attach [-C(=O)-] AND Carbonyl, one aromatic attach [-C(=O)-] AND Miscellaneous sulfide (=S) or oxide (=O) AND Olefinic carbon [=CH- or =C<] AND Oxygen, one aromatic attach [-O-] by Organic functional groups (US EPA)

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Alkylarylether AND Aromatic compound AND Carbonyl compound AND Ether AND Ketone by Organic functional groups, Norbert Haider (checkmol)

Domain logical expression index: "e"

Similarity boundary:Target: C(C)(=O)c1cc2c(cc(OC)cc2)cc1
Threshold=50%,
Dice(Atom centered fragments)

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Non binder, without OH or NH2 group by Estrogen Receptor Binding

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as Moderate binder, NH2 group OR Moderate binder, OH grooup OR Non binder, impaired OH or NH2 group OR Non binder, MW>500 OR Non binder, non cyclic structure OR Strong binder, NH2 group OR Strong binder, OH group OR Weak binder, NH2 group OR Weak binder, OH group OR Very strong binder, OH group by Estrogen Receptor Binding

Domain logical expression index: "h"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.13

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is <= 4.31

Applicant's summary and conclusion

Conclusions:

The LOEL for 1-(6-methoxy-2-naphthyl) ethan-1-one was estimated to be 64.2 mg/kg bw/day for Rattus norvegicus for 90 days

Executive summary:

The LOEL for 1-(6-methoxy-2-naphthyl) ethan-1-one was estimated to be 64.2 mg/kg bw/day for Rattus norvegicus  for 90days, using the toolbox version 3.2. The data is estimated to be based on the data summarized below

CAS no.	End point	Value	Species	Doses	Duration	Effects	Remarks
43121-43-3	LOEL	84.3 mg/kg/day	Rattus norvegicus	-	subchronic	Cleftlip palate
126-07-8	LOEL	617 mg/kg/day	Rat	125, 250, 750, 1250, 1500 mg/kg/day	Gestation day 6-15	effect observed on growth and survival
83-79-4	LOEL	6 mg/kg/day	Rattus norvegicus	-	chronic	fetal weight reduction
50-78-2	LOEL	250 mg/kg/day	rat	-	Gestation day 6-15	Resorption increase

All the values when equalized to 90 days duration by using conversion factor of 3, the values are summarized as follows

CAS no.	End point	Value	Duration
43121-43-3	LOEL	84.3 mg/kg bw/day	90 days
126-07-8	LOEL	205.66 mg/kg bw/day	90 days
83-79-4	LOEL	12 mg/kg bw/day	90 days
50-78-2	LOEL	83.333 mg/kg bw/day	90 days

 

Thus the calculated LOEL of analogues for 90 days for the species rat is within the range of 12-205.66 mg/kg bw/day. Thus the predicted LOEL value is (calculated to be) 96.32 mg/kg bw/day with 90 days for rat (harmonized using assessment factors) falls within the domain using Log Kow as the descriptor and justified to be used as LOEL for further DNEL calculation for the purpose of risk assessment. Also it does not impact the classification of the substance thus the predicted value considered to be acceptable.

 

Justified to be used as LOEL for the purpose of weight of evidence

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