3-diethylaminophenol

Endpoint summary

Description of key information

The substance do not show irritating properties on skin and eye.

Key value for chemical safety assessment

Skin irritation / corrosion

Link to relevant study records

Reference

Endpoint:

skin irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

OECD Guideline 404 (Acute Dermal Irritation / Corrosion)

GLP compliance:

no

Species:

other: human

Strain:

not specified

Type of coverage:

other: semiocclusive

Preparation of test site:

not specified

Vehicle:

not specified

Controls:

not specified

Irritation parameter:

primary dermal irritation index (PDII)

Basis:

mean

Score:

1.57

Reversibility:

no data

Remarks on result:

other: Slightly irritating

The prediction was based on dataset comprised from the following descriptors: "Primary Irritation Index"
Estimation method: Taking average value from the 5 nearest neighbours
Domain logical expression:Result: In Domain

("a" and ("b" and "c" ) )

Domain logical expression index: "a"

Similarity boundary:Target: c1(O)cc(N(CC)CC)ccc1
Threshold=50%,
Dice(Atom pairs;Topologic torsions;Atom centered fragments;Path;Cycles)

Domain logical expression index: "b"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.96

Domain logical expression index: "c"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.46

Interpretation of results:

slightly irritating

Remarks:

Migrated information 1,57 Criteria used for interpretation of results: EU

Conclusions:

By primary dermal irritation index (PDII) from QSAR , skin irritation score of 3-diethylaminophenol was estimated as 1.57 based on this score it is concluded that 3-diethylaminophenol is slightly irritating to the skin of rabbit and human.

Executive summary:

By primary dermal irritation index (PDII) from QSAR , skin irritation score of 3-diethylaminophenol was estimated as 1.57 based on this score it is concluded that 3-diethylaminophenol is slightly irritating to the skin of rabbit and human. Though the substance is slightly irritating but the irritation score is not sufficient enough for classifying it as an irritant.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Eye irritation

Link to relevant study records

Reference

Endpoint:

eye irritation: in vivo

Type of information:

(Q)SAR

Adequacy of study:

weight of evidence

Reliability:

2 (reliable with restrictions)

Justification for type of information:

QSAR prediction: migrated from IUCLID 5.6

Qualifier:

according to guideline

Guideline:

other: estimated data

Principles of method if other than guideline:

Prediction is done using QSAR Toolbox version 2.3

GLP compliance:

no

Species:

rabbit

Strain:

not specified

Vehicle:

not specified

Irritation parameter:

other: MMAS (Modified maximum average draize test score)

Basis:

mean

Score:

4.94

Reversibility:

not specified

Remarks on result:

other: non irritating

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

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

Domain logical expression index: "a"

Similarity boundary:Target: c1(O)cc(N(CC)CC)ccc1
Threshold=50%,
Dice(Atom pairs)

Domain logical expression index: "b"

Referential boundary: The target chemical should be classified as Group All Aqueous Solubility < 0.000005 g/L OR Group All Aqueous Solubility < 0.00002 g/L OR Group All Melting Point > 200 C OR Group C Aqueous Solubility < 0.0001 g/L OR Group C Aqueous Solubility < 0.0005 g/L OR Group C Melting Point > 55 C OR Group CHal log Kow > 4.5 by Eye irritation/corrosion Exclusion rules by BfR

Domain logical expression index: "c"

Referential boundary: The target chemical should be classified as Inclusion rules not met by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "d"

Referential boundary: The target chemical should be classified as Aliphatic monoalcohols by Eye irritation/corrosion Inclusion rules by BfR

Domain logical expression index: "e"

Referential boundary: The target chemical should be classified as No alert found by Protein binding by OECD

Domain logical expression index: "f"

Referential boundary: The target chemical should be classified as Acetates OR Alkyl halides OR Allyl acetates and related chemicals OR beta-Halo ethers OR Epoxides OR MA: Direct Acylation Involving a Leaving group OR MA: Epoxides and Related Chemicals OR MA: Polarised Alkenes OR MA: SN2 reaction at a sulphur atom OR MA: SN2 reaction at sp3 carbon atom OR Mechanistic Domain: Acylation OR Mechanistic Domain: Michael addition OR Mechanistic Domain: SN2 OR Polarised alkene - esters OR Thiols by Protein binding by OECD

Domain logical expression index: "g"

Referential boundary: The target chemical should be classified as No superfragment by Superfragments

Domain logical expression index: "h"

Referential boundary: The target chemical should be classified as Bioavailable by Lipinski Rule Oasis

Domain logical expression index: "i"

Parametric boundary:The target chemical should have a value of log Kow which is >= 1.73

Domain logical expression index: "j"

Parametric boundary:The target chemical should have a value of log Kow which is <= 2.9

Interpretation of results:

not irritating

Remarks:

Migrated information Criteria used for interpretation of results: EU

Conclusions:

MMAS (Modified maximum average draize test score) of 3-diethylaminophenol was estimated as 4.94.

Executive summary:

MMAS (Modified maximum average draize test score) of 3-diethylaminophenol was estimated as 4.94 based on this score it is concluded that 3-diethylaminophenol is not irritating the eye of rabbit.

Endpoint conclusion

Endpoint conclusion:

no adverse effect observed (not irritating)

Respiratory irritation

Endpoint conclusion

Endpoint conclusion:

no study available

Additional information

Skin irritation / corrosion :

Based on studies of target substance CAS NO 91-68-9 and read across reviewed for skin irritation from reliable sources having Klimisch rating 2 considering weight of evidence approach.

The summary of the results are presented below

 

Sr. No	End point	effect	Species	Remark
1	Primary dermal irritation index	not irritating	Humans	Predicted data of target chemical
2	Overall irritation score	not irritating	Humans	Data is from DEPA
3	Overall irritation score	not irritating	Rabbits	Data from publication for CAS: 108-43-6

 

 

Based on results summarized in above table for the target chemical CAS NO 91-68-9 and read across, it can be concluded that the substance is not irritating to the skin of Rabbit and human. Thus3-diethylaminophenolis not considered to be skin irritant as the criteria of CLP regulation

Eye irritation :

Based on studies of target substance CAS NO 91-68-9 and read across reviewed for eye irritation from reliable sources having Klimisch rating 2considering weight of evidence approach

 

The summary of the results are presented below

 

Sr. No	End point	effect	Species	Remark
1	MMAS(modified maximum average score (MMAS))	not irritating	Rabbit	Data from publication for target chemical
2	Overall irritation score	not irritating	Rabbit	Data from publication for CAS NO 108-43-6

 

 

Based on the results summarized in above tables for the target chemical CAS NO 91-68-9 and read across, it can be concluded that the substance is not irritating to the eye of rabbit.Thus based on this results 3-diethylaminophenol is not considered to be an eye irritant as the criteria for CLP regulation.

Justification for selection of skin irritation / corrosion endpoint:

 

By primary dermal irritation index (PDII) from QSAR , skin irritation score of 3-diethylaminophenol was estimated as 1.57 based on this score it is concluded that 3-diethylaminophenol is slightly irritating to the skin of rabbit and human. Though the substance is slightly irritating but the irritation score is not sufficient enough for classifying it as an irritant.

Justification for selection of eye irritation endpoint:

MMAS (Modified maximum average draize test score) of 3-diethylaminophenol was estimated as 4.94 based on this score it is concluded that 3-diethylaminophenol is not irritating the eye of rabbit.

Justification for classification or non-classification

The substance do not show irritating properties on skin and eye as supported by estimation studies for the same.