Name
stringlengths 14
548
| Synonym
stringlengths 14
790
⌀ | CAS RN
stringlengths 7
12
| Y
class label 2
classes | Detailed Page
stringlengths 57
580
| Evidence
stringlengths 40
2.31k
⌀ | OECD TG 404
stringclasses 1
value | Data Source
stringclasses 34
values | Frequency
int64 1
6
| SMILES
stringlengths 2
255
| SMILES URL
stringlengths 45
101
| SMILES Source
stringclasses 4
values | Canonical SMILES
stringlengths 2
248
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stringclasses 1
value |
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JP_CHRIP:
p-Nitrochlorobenzene | JP_CHRIP:
p-Chloronitrobenzene
1-Chloro-4-nitrobenzene
Benzene, 1-chloro-4-nitro-
Chloronitrobenzenes
p-Chloronitrobenzene
PCNB
PNCB | 100-00-5 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/ghs/21-mhlw-2013.html | JP_CHRIP:
【分類根拠】
(1)、(2)より、区分に該当しない(国連分類基準の区分3)とした。なお、新たな知見に基づき、分類結果を変更した。
【根拠データ】
(1)ウサギ(n= 6)を用いた皮膚刺激性試験(OECD TG 404、GLP、閉塞、24時間適用、8日間観察)において、パッチ除去24及び72時間後の全例の平均スコアは、紅斑ではいずれも0、浮腫では2.17及び1.0であった。48時間値は欠測のため、24時間値と同じと仮定して求めた24/48/72時間の全体の平均スコアは紅斑で0.0、浮腫で1.8であった。本物質は軽微な (slightly) 刺激性を有するとの報告がある(AICIS IMAP (2016)、SIAR (2002)、CERI 有害性評価書 (2008)、REACH登録情報 (Accessed Dec. 2021))。
(2)ウサギ(n= 6)を用いた皮膚刺激性試験(OECD TG 404、GLP、原体500 mg、24時間閉塞、72時間観察)において、無傷皮膚では紅斑はみられず、軽微な浮腫(フルスコア4:2.17/4)、有傷皮膚では軽微な紅斑(0.17/4)と軽微な浮腫(1.67/4)がみられ、72時間後には消失した。皮膚刺激指数は0.1(最高8)と算出され、本物質は軽微な (slightly) 刺激性を有するとの報告がある(AICIS IMAP (2016)、SIAR (2002)、REACH登録情報 (Accessed Dec. 2021))。 | Provided | JP_CHRIP | 1 | [O-][N+](=O)c1ccc(Cl)cc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.586F | J-GLOBAL | O=[N+]([O-])c1ccc(Cl)cc1 | Train |
NZ_CCID:
4-Methoxybenzoyl chloride | NZ_CCID:
p-anisoyl chloride | 100-07-2 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/F8EBA1DF-D76D-47F8-B71E-53EFD7A5E5E9 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | COC1=CC=C(C=C1)C(=O)Cl | https://pubchem.ncbi.nlm.nih.gov/compound/7477 | PubChem | COc1ccc(C(=O)Cl)cc1 | Train |
EU_REACH:
butyl N-[(butylsulfanyl)methanethioyl]carbamate | null | 1001320-38-2 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/6482/7/4/2/?documentUUID=b26381a5-2bfb-4410-adef-8d80c8972445 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CCCCOC(=O)NC(=S)SCCCC | https://pubchem.ncbi.nlm.nih.gov/compound/87668466 | PubChem | CCCCOC(=O)NC(=S)SCCCC | Train |
NZ_CCID:
4-Nitrobenzyl chloride | null | 100-14-1 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/1510B53F-7AAE-42B1-A0B1-7A4B8637026C | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [CHEMWATCH]
Eye Irritation
R PHRASE: R 41 [CHEMWATCH] | null | NZ_CCID | 1 | C1=CC(=CC=C1CCl)[N+](=O)[O-] | https://pubchem.ncbi.nlm.nih.gov/compound/7482 | PubChem | O=[N+]([O-])c1ccc(CCl)cc1 | Train |
EU_REACH:
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-Hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxahe ptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol | null | 10016-20-3 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/10199/7/4/2/?documentUUID=2e64379f-4aa8-4991-be4c-a0e4ca0a4ad6 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O | https://pubchem.ncbi.nlm.nih.gov/compound/444913 | PubChem | OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO | Train |
JP_CHRIP:
Terephthaloyl dichloride
NZ_CCID:
Terephthaloyl dichloride | JP_CHRIP:
1.4-benzenedicarbonyl dichloride
p-phenylenedicarbonyl dichloride
terephthalic acid dichloride
terephthalyl dichloride
NZ_CCID:
terephthaloyl chloride | 100-20-9 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/12-mhlw-0074e.html
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/3415792D-6F89-47E8-B3EB-6F93BCA3F575 | JP_CHRIP:
The substance was classified in Category 1 because it is described that it is a skin irritant (HSDB (2003)), and there is a description of pH < 0.5 (MSDS (Merck, 2010)).
NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | JP_CHRIP, NZ_CCID | 2 | ClC(=O)c1ccc(cc1)C(=O)Cl | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.979D | J-GLOBAL | O=C(Cl)c1ccc(C(=O)Cl)cc1 | Train |
NZ_CCID:
Cyclopentylamine | null | 1003-03-8 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/25576493-C465-4795-BDD8-E97FB52607E5 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | C1CCC(C1)N | https://pubchem.ncbi.nlm.nih.gov/compound/2906 | PubChem | NC1CCCC1 | Train |
EU_REACH:
1-butoxy-4-[4-(trans-4-ethylcyclohexyl)-1-cyclohexen-1-yl]-2,3-difluorobenzene | null | 1003218-33-4 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/28033/7/4/2/?documentUUID=9293756a-8d9d-48f0-9bab-e779b47322a2 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CCCCOC1=C(C(=C(C=C1)C2=CCC(CC2)C3CCC(CC3)CC)F)F | https://pubchem.ncbi.nlm.nih.gov/compound/147298660 | PubChem | CCCCOc1ccc(C2=CCC(C3CCC(CC)CC3)CC2)c(F)c1F | Train |
EU_REACH:
4-methyl-1,3-oxazole-5-carbonitrile | null | 1003-52-7 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/30440/7/4/2/?documentUUID=a056d498-e826-41c0-8f0c-0c3878e29a29 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC1=C(OC=N1)C#N | https://pubchem.ncbi.nlm.nih.gov/compound/70480 | PubChem | Cc1ncoc1C#N | Train |
JP_CHRIP:
N,N-Diethylenediamine
NZ_CCID:
2-Aminoethyldiethylamine | JP_CHRIP:
1-Amino-2-(N,N-diethylamino)ethane
NZ_CCID:
N,N-diethylethylenediamine | 100-36-7 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/09-mhlw-0148e.html
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/97B2A5DA-AE60-41B7-9155-AB34A9F616E2 | JP_CHRIP:
Since a solution of the substance has a pH of 11.6 (20 degC, 10 g/L) (GESTIS (access on Oct. 2009)), the substance was classified into Category 1.
NZ_CCID:
Skin Irritation
UN CLASS: 8; 3; Packing Group II | null | JP_CHRIP, NZ_CCID | 2 | CCN(CC)CCN | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J25.753B | J-GLOBAL | CCN(CC)CCN | Train |
AU_HCIS:
Ethanol, 2-(diethylamino)-
JP_CHRIP:
Ethanol, 2-(diethylamino)-
NZ_CCID:
2-Diethylaminoethanol | AU_HCIS:
2-diethylaminoethanol
N,N-diethylethanolamine
JP_CHRIP:
2-(Diethylamino)ethanol
2-Diethylaminoethyl alcohol
DEAE
N,N-Diethylethanolamine
NZ_CCID:
(2-Hydroxyethyl)diethylamine, 2-(Diethylamino)ethanol, 2-(Diethylamino)ethyl alcohol, 2-(N,N-Diethylamino)ethanol, 2-Hydroxytriethylamine, 2-N-Diethylaminoethanol, DEAE, Diethylamino ethanol, Diethylaminoethanol, Diethylethanolamine, Diethylmonoethanolamine, Ethanol, 2-(diethylamino)-, N,N-Diethyl-2-aminoethanol, N,N-Diethyl-2-hydroxyethylamine, N,N-Diethylethanolamine, N,N-Diethylmonoethanolamine, Pennad 150 | 100-37-8 | 1Cat 1
| AU_HCIS: http://hcis.safeworkaustralia.gov.au/HazardousChemical/Details?chemicalID=1878
JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/10-mhlw-2011e.html
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/EA912E8C-526D-4362-907D-514458CD8041 | JP_CHRIP:
In the rabbit test (OECD TG 404), occlusive application of the substance for 3 minutes up to 4 hours caused necrosis and resulted that the substance was corrosive (SIDS (Access on Jun. 2009)). Similarly, in other reports of rabbit tests, necrosis was observed and resulted that the substance was corrosive (SIDS (Access on Jun. 2009)). Based on these test results, the substance was classified as Category 1. As relevant information, the substance was classified as "R34" in the EU classification (EU Annex I (2006)).
NZ_CCID:
Skin Irritation
R-PHRASE: R 34 Causes burns. [ECB- Annex - 1]
Eye Irritation
R-PHRASE: R 34 Causes burns. [ECB- Annex - 1] | Provided | AU_HCIS, JP_CHRIP, NZ_CCID | 3 | CCN(CC)CCO | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.982D | J-GLOBAL | CCN(CC)CCO | Train |
EU_REACH:
[(6-chloropyridin-3-yl)methyl](2,2-difluoroethyl)amine | null | 1003859-14-0 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/6647/7/4/2/?documentUUID=3cae490c-6772-46dc-924a-7eefd4d9d659 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C1=CC(=NC=C1CNCC(F)F)Cl | https://pubchem.ncbi.nlm.nih.gov/compound/44604123 | PubChem | FC(F)CNCc1ccc(Cl)nc1 | Train |
EU_REACH:
2-[(4-methyl-2-nitrophenyl)amino]ethan-1-ol | null | 100418-33-5 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/22442/7/4/2/?documentUUID=a5994755-30cf-4571-b3d8-f238c9372ba2 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC1=CC(=C(C=C1)NCCO)[N+](=O)[O-] | https://pubchem.ncbi.nlm.nih.gov/compound/10130360 | PubChem | Cc1ccc(NCCO)c([N+](=O)[O-])c1 | Train |
NZ_CCID:
Benzylamine | null | 100-46-9 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/CD82B4A8-1C71-4F25-8938-3184B0632B04 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | C1=CC=C(C=C1)CN | https://pubchem.ncbi.nlm.nih.gov/compound/7504 | PubChem | NCc1ccccc1 | Train |
NZ_CCID:
Phenyl thioxochloroformate | NZ_CCID:
o-Phenyl chlorothioformate, phenyl chlorothionoformate | 1005-56-7 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/B4CCF7E2-9E9A-41BC-84E8-9D55BF24A78F | NZ_CCID:
Skin Irritation
R-PHRASE: R 34. [Company Data]
Eye Irritation
R-PHRASE: R 34. [Company Data] | null | NZ_CCID | 1 | C1=CC=C(C=C1)OC(=S)Cl | https://pubchem.ncbi.nlm.nih.gov/compound/70498 | PubChem | S=C(Cl)Oc1ccccc1 | Train |
NZ_CCID:
Cyclohexyl(methyl)amine | NZ_CCID:
N-methylcyclohexylamine | 100-60-7 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/E393DAB0-EBE1-4010-8ED3-B2B2870B2B31 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | CNC1CCCCC1 | https://pubchem.ncbi.nlm.nih.gov/compound/7514 | PubChem | CNC1CCCCC1 | Train |
JP_CHRIP:
2-Vinylpyridine
NZ_CCID:
2-Vinylpyridine (stabilized with 4-t-butylpyrocatechol) | JP_CHRIP:
2-Vinylpyridine
2-Ethenylpyridine
2-Ethylpyridine
2-Pyridylethylene
alpha-Vinylpyridine
Pyridine, 2-ethenyl-
NZ_CCID:
2-vinylpyridine | 100-69-6 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/16-meti-0008e.html
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/3A61356D-51AF-46DA-9905-7A574440768A | JP_CHRIP:
There is a report that in a study using rabbits, as a result of the application of 0.5 ml of an undiluted solution of this substance for 1 hour, necrosis was observed (SIDS (2014)). In addition, it is described that this substance caused strong irritation to rabbits (PATTY (6th, 2012)). Moreover, there is a report that this substance caused skin burns after contact with human skin, and the site of inflammation became reddish-brown and took about a month to disappear (Initial Risk Assessment Report (NITE, CERI, NEDO,2005), PATTY (6th, 2012)). From the above, this substance was classified in Category 1.
NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | JP_CHRIP, NZ_CCID | 2 | C=Cc1ccccn1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J38.336H | J-GLOBAL | C=Cc1ccccn1 | Train |
JP_CHRIP:
N-Ethylmorpholine | JP_CHRIP:
Morpholine, 4-ethyl-
N-Ethylmorphorine | 100-74-3 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/14-mhlw-2016e.html | JP_CHRIP:
In a skin irritation test with rabbits (equivalent to OECD TG 404), moderate to severe irritation such as erythema and edema were observed 24 hours after application on application of this substance for 1-15 minutes or 20 hours, and necrosis was observed after 8 days on application for 5 minutes or above (SIDS (2007)). Based on this newly added test information, this substance was judged to be corrosive, and it was classified in Category 1B. The category was changed by adding the test information. | Provided | JP_CHRIP | 1 | CCN1CCOCC1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.428H | J-GLOBAL | CCN1CCOCC1 | Train |
JP_CHRIP:
Methyl 3-chloro-5-(4,6-dimethoxy-2-pyrimidinylcarbamoylsulfamoyl)-1-methylpyrazole-4-carboxylate; Halosulfuron-methyl | null | 100784-20-1 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/20-mhlw-2124e.html | JP_CHRIP:
[Rationale for the Classification]
It was classified as "Not classified" from (1), (2).
[Evidence Data]
(1) In a skin irritation test with rabbits according to OECD TG 404 on this substance, no skin reactions were seen, and it was judged as not a skin irritant (RAC Background Document (2017)).
(2) In a skin irritation test with rabbits, no irritation was observed (Risk Assessment Report (Pesticides) (Food Safety Commission of Japan, 2014), EU EFSA (2012), A pesticide abstract and evaluation report (Food and Agricultural Materials Inspection Center, 2008)). | Provided | JP_CHRIP | 1 | COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J640.666A | J-GLOBAL | COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 | Train |
EU_REACH:
(2,2-dimethyl-1,3-dioxolan-4-yl)methanol | null | 100-79-8 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/12258/7/4/2/?documentUUID=8dbc09df-a4a0-4e0f-8547-8638bbea689e | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC1(OCC(O1)CO)C | https://pubchem.ncbi.nlm.nih.gov/compound/7528 | PubChem | CC1(C)OCC(CO)O1 | Train |
JP_CHRIP:
1,3,5,7-Tetraazatricyclo[3.3.1.1(3,7)]decane | JP_CHRIP:
Methenamine
1,3,5,7-Tetraazatricyclo(3.3.1.1(3,7))decane
1,3,5,7-Tetraazatricyclo[3.3.1.1(3,7)]decane
Hexamethylenetetramine
Hexamine
Methenamine
Urotropine | 100-97-0 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/15-meti-0014e.html | JP_CHRIP:
There is a report that in a skin irritation test (OECD TG404) with rabbits, as a result of an occlusive application of 0.5 mL of this substance for 4 hours, no irritation was observed (EU-RAR (2008), Initial Risk Assessment Report (NITE, CERI, NEDO, 2008)). On the other hand, irritant dermatitis, redness, edema, etc. were reported in occupational exposure, but reversibility etc. are unknown (EU-RAR (2008)). It is described in EU-RAR (2008) that since this substance is hydrolyzed to form formaldehyde and ammonia on contact with human skin or sweat, irritation observed in occupational exposure may be caused by the decomposition products, formaldehyde and ammonia, there is insufficient evidence to conclude that this substance is irritating (EU-RAR (2008)). From the above, it was classified as "Not classified" (Category 3 in UN GHS classification) based on the test compliant with the test guideline. | Provided | JP_CHRIP | 1 | C1N2CN3CN1CN(C2)C3 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J39.765B | J-GLOBAL | C1N2CN3CN1CN(C2)C3 | Train |
EU_REACH:
1-[4-({4-[(dimethylcarbamoyl)amino]phenyl}methyl)phenyl]-3,3-dimethylurea | null | 10097-09-3 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/24294/7/4/2/?documentUUID=bd4a58d8-ad15-46a8-af6e-ff4a6e1c0497 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CN(C)C(=O)NC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)N(C)C | https://pubchem.ncbi.nlm.nih.gov/compound/305607 | PubChem | CN(C)C(=O)Nc1ccc(Cc2ccc(NC(=O)N(C)C)cc2)cc1 | Train |
EU_REACH:
2,5-bis(phenylamino)benzene-1,4-dicarboxylic acid | null | 10109-95-2 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/12394/7/4/2/?documentUUID=1c95dd29-c148-43c7-b224-ce6ad09e38e1 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C1=CC=C(C=C1)NC2=CC(=C(C=C2C(=O)O)NC3=CC=CC=C3)C(=O)O | https://pubchem.ncbi.nlm.nih.gov/compound/82351 | PubChem | O=C(O)c1cc(Nc2ccccc2)c(C(=O)O)cc1Nc1ccccc1 | Train |
JP_CHRIP:
Triallyl cyanurate | null | 101-37-1 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/10-mhlw-0177e.html | JP_CHRIP:
The substance was classified as "Not classified" based on the document that primary skin irritation index value was 0 and resulted as non irritant in the rabbit test (OECD TG 404) (BUA 248 (2003)). | Provided | JP_CHRIP | 1 | C=CCOc1nc(OCC=C)nc(OCC=C)n1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J39.663J | J-GLOBAL | C=CCOc1nc(OCC=C)nc(OCC=C)n1 | Train |
JP_CHRIP:
N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide; Flufenoxuron | null | 101463-69-8 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/20-meti-0081e.html | JP_CHRIP:
[Rationale for the Classification]
It was classified as "Not classified" from (1).
[Evidence Data]
(1) It is reported that in a skin irritation test with rabbits (n = 6) (OECD TG 404, GLP, semi-occlusive, 4-hour application, 7-day observation), no irritation changes were seen in any animal (erythema/eschar score: 0/0/0/0/0/0, edema score: 0/0/0/0/0/0) (Risk Assessment Report (Pesticides) (Food Safety Commission of Japan, 2014), ECHA RAC Opinion (2011), CLH Report (2009), A pesticide abstract and evaluation report (Food and Agricultural Materials Inspection Center, 2015)). | Provided | JP_CHRIP | 1 | Fc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1NC(=O)NC(=O)c1c(F)cccc1F | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J228.145G | J-GLOBAL | O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F | Train |
NZ_CCID:
1-Propanesulphonyl chloride | null | 10147-36-1 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/80F56582-6FF9-4B82-85C7-7A4A786E29E1 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [CHEMWATCH]
Eye Irritation
R PHRASE: R 41 [CHEMWATCH] | null | NZ_CCID | 1 | CCCS(=O)(=O)Cl | https://pubchem.ncbi.nlm.nih.gov/compound/66279 | PubChem | CCCS(=O)(=O)Cl | Train |
JP_CHRIP:
N-Phenyl-1,4-benzenediamine | JP_CHRIP:
4-Aminodiphenylamine
N-(4-Aminophenyl)aniline
N-Phenyl-p-phenylenediamine | 101-54-2 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/10-mhlw-0025e.html | JP_CHRIP:
In the rabbit test (OECD TG 404) treated with 0.5g of test substance for 4 hours, the average score of erythema and edema were 0 at all observation points, i.e. not irritating (SIDS (2004)). Based on the documents, the substance was classified as "Not classified". As relevant information, in volunteers tests, obvious irritation was not observed for 2-hour exposure, but transient irritation was observed in 4-hour exposure in half the people. Obvious erythema was observed for 24-hour exposure, but disappeared in a week (BUA 131 (1993)). | Provided | JP_CHRIP | 1 | Nc1ccc(Nc2ccccc2)cc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.017G | J-GLOBAL | Nc1ccc(Nc2ccccc2)cc1 | Train |
EU_REACH:
(3R,3aR,6R,6aR)-6-(3-methoxy-4-{3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoyloxy}benzoyloxy)-hexahydrofuro[3,2-b]furan-3-yl 3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoate; (3R,3aR,6R,6aR)-6-(3-methoxy-4-{4-[4-(prop-2-enoyloxy)benzoyloxy]benzoyloxy}benzoyloxy)-hexahydrofuro[3,2-b]furan-3-yl 3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoate; (3S,3aS,6S,6aS)-6-{3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoyloxy}-hexahydrofuro[3,2-b]furan-3-yl 3-methoxy-4-[4-(prop-2-enoyloxy)benzoyloxy]benzoate | null | 1015689-48-1 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/1763/7/4/2/?documentUUID=c3feae7f-6d7f-426a-a684-7574a6fa1859 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | COC1=C(C=CC(=C1)C(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OC(=O)C4=CC(=C(C=C4)OC(=O)C5=CC=C(C=C5)OC(=O)C=C)OC)OC(=O)C6=CC=C(C=C6)OC(=O)C=C | https://pubchem.ncbi.nlm.nih.gov/compound/66690863 | PubChem | C=CC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)c3ccc(OC(=O)c4ccc(OC(=O)C=C)cc4)c(OC)c3)cc2OC)cc1 | Train |
EU_REACH:
6-bromo-2-chloro-8-cyclopentyl-5-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one | null | 1016636-76-2 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/18377/7/4/2/?documentUUID=1f49a80b-df3d-4652-9c66-3dd961d723da | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC1=C(C(=O)N(C2=NC(=NC=C12)Cl)C3CCCC3)Br | https://pubchem.ncbi.nlm.nih.gov/compound/44248249 | PubChem | Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Cl)ncc12 | Train |
JP_CHRIP:
dicyclohexylamine
KR_NCIS:
Dicyclohexylamine
NZ_CCID:
Dicyclohexylamine | JP_CHRIP:
Dodecahydrodiphenylamine
N,N-Dicyclohexylamine
N-Cyclohexylcyclohexanamine
KR_NCIS:
N-Cyclohexylcyclohexanamine; dodecahydrodiphenylamine
NZ_CCID:
Cyclohexanamine, N-cyclohexyl- | 101-83-7 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/08-mhlw-0028e.html
KR_NCIS: https://ncis.nier.go.kr/en/main.do, button "Hazardous chemical substances"
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/F5A530CA-7137-4345-AEC4-1ABD54D8C8C2 | JP_CHRIP:
In primary skin irritation tests, the substance was topically applied onto 6 rabbits for 24 hours, and during the 21-day observation, the average scores of the Primary Dermal Irritation Index after 24-72 hours indicated that the substance was corrosive (HSDB (2003)). Other tests also reported that the substance was highly corrosive (IUCLID (2000)) or causes immediate necrosis (IUCLID (2000)). Thus, the substance was classified into Category 1.
NZ_CCID:
Skin Irritation
REMARK: EU Classifications (Directive 67/548/EEC):
C ?25%: C,N; R22-34-50/53
10% ? C<25%: C,N; R34-51/53
2.5% ? C<10%: Xi,N; R36/38-51/53
2% ? C<2.5%: Xi,; R36/38-52/53
0.25% ? C<2%: R52/53
Eye Irritation
REMARK: EU Classifications (Directive 67/548/EEC):
C ?25%: C,N; R22-34-50/53
10% ? C<25%: C,N; R34-51/53
2.5% ? C<10%: Xi,N; R36/38-51/53
2% ? C<2.5%: Xi,; R36/38-52/53
0.25% ? C<2%: R52/53 | null | JP_CHRIP, KR_NCIS, NZ_CCID | 3 | C1CCC(CC1)NC1CCCCC1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.018E | J-GLOBAL | C1CCC(NC2CCCCC2)CC1 | Train |
NZ_CCID:
Dimethyl-N-cyanodithioiminocarbonate | null | 10191-60-3 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/D4F67168-3584-446E-BCDA-1FB53B5A71B0 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [CHEMWATCH]
Eye Irritation
R PHRASE: R 41 [CHEMWATCH] | null | NZ_CCID | 1 | CSC(=NC#N)SC | https://pubchem.ncbi.nlm.nih.gov/compound/66289 | PubChem | CSC(=NC#N)SC | Train |
EU_REACH:
3-[(2-sulfanylacetyl)oxy]-2,2-bis({[(2-sulfanylacetyl)oxy]methyl})propyl 2-sulfanylacetate | null | 10193-99-4 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/24985/7/4/2/?documentUUID=c5bb677b-60dd-4a0d-bc90-0eb46ee84a0b | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C(C(=O)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS)S | https://pubchem.ncbi.nlm.nih.gov/compound/82441 | PubChem | O=C(CS)OCC(COC(=O)CS)(COC(=O)CS)COC(=O)CS | Train |
EU_REACH:
5-[(4-carboxybutanoyl)peroxy]-5-oxopentanoic acid | null | 10195-54-7 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/23473/7/4/2/?documentUUID=711b4bbb-253e-41b7-8158-6e607ac38f9c | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C(CC(=O)O)CC(=O)OOC(=O)CCCC(=O)O | https://pubchem.ncbi.nlm.nih.gov/compound/44150802 | PubChem | O=C(O)CCCC(=O)OOC(=O)CCCC(=O)O | Train |
EU_REACH:
3-oxo-N-phenylbutanamide | null | 102-01-2 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/14590/7/4/2/?documentUUID=3e2a0e7f-dbc5-4f8d-be29-1e80b325a8b5 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC(=O)CC(=O)NC1=CC=CC=C1 | https://pubchem.ncbi.nlm.nih.gov/compound/7592 | PubChem | CC(=O)CC(=O)Nc1ccccc1 | Train |
EU_REACH:
1,3-diphenyl-2-thiourea | null | 102-08-9 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/11688/7/4/2/?documentUUID=59cb1c86-0977-4bb0-9285-4f37622e5820 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C1=CC=C(C=C1)NC(=S)NC2=CC=CC=C2 | https://pubchem.ncbi.nlm.nih.gov/compound/700999 | PubChem | S=C(Nc1ccccc1)Nc1ccccc1 | Train |
JP_CHRIP:
Diphenyl carbonate | null | 102-09-0 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/13-mhlw-0004e.html | JP_CHRIP:
It was classified as "Not classified" because there was no irritationin in the result of skin irritation test with rabbits according to OECD TG 404 (SIDS (2006)). | Provided | JP_CHRIP | 1 | O=C(Oc1ccccc1)Oc1ccccc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.004K | J-GLOBAL | O=C(Oc1ccccc1)Oc1ccccc1 | Train |
JP_CHRIP:
3,4-Dichlorophenyl isocyanate | null | 102-36-3 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/12-mhlw-0075e.html | JP_CHRIP:
It was classified as "Not classified" because it was not irritating in a test by a 4-hour application to the rabbit skin (OECD TG404, GLP-compliant) (IUCLID (2000)), and it was not a primary irritant in another test with rabbits (Federal Hazardous Substance Act, Section 191.11) (IUCLID (2000)). | Provided | JP_CHRIP | 1 | Clc1ccc(cc1Cl)N=C=O | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J70.203J | J-GLOBAL | O=C=Nc1ccc(Cl)c(Cl)c1 | Train |
EU_REACH:
2,5-dimethoxyaniline | null | 102-56-7 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/5256/7/4/2/?documentUUID=75420e84-12e6-45f4-8403-ae3b7bea0b88 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | COC1=CC(=C(C=C1)OC)N | https://pubchem.ncbi.nlm.nih.gov/compound/7613 | PubChem | COc1ccc(OC)c(N)c1 | Train |
EU_REACH:
(1E)-1-chloro-3,3,3-trifluoroprop-1-ene | null | 102687-65-0 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/10762/7/4/2/?documentUUID=4aaceeee-98e5-4243-9227-d5fdbb852cdb | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C(=C/Cl)\C(F)(F)F | https://pubchem.ncbi.nlm.nih.gov/compound/5709018 | PubChem | FC(F)(F)/C=C/Cl | Train |
JP_CHRIP:
2-(Di-n-butylamino)ethanol | JP_CHRIP:
2-(Di-n-butylamino)ethanol
2-(dibutylamino)ethanol
2-(dibutylamino)ethanol (synonym:2-(di-n-butylamino)ethanol)
2-Di-N-butylaminoethyl alcohol
N,N-Dibutyl-N-(2-hydroxyethyl)amine
N,N-Dibutylethanolamine | 102-81-8 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/19-mhlw-2013e.html | JP_CHRIP:
[Rationale for the Classification]
Based on (1)-(3), it was classified in Category 1.
[Evidence Data]
(1) In an occlusive application test with rabbits for 1 minute, 5 minutes and 20 hours, necrosis was observed after 20 hours and it was judged to be corrosive (REACH registration dossier (Access on July 2019)).
(2) It was reported to be corrosive in a test in which 0.01 mL was applied to rabbits for 24 hours (Initial Risk Assessment Report (NITE, CERI, NEDO, 2007)).
(3) This substance produced necrosis within 24 hours when applied to the skin of rabbits. In addition, when instilled in the eyes, it produced corneal necrosis (ACGIH (7th, 2001)). | null | JP_CHRIP | 1 | CCCCN(CCO)CCCC | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J78.150I | J-GLOBAL | CCCCN(CCO)CCCC | Train |
NZ_CCID:
1,3-Propanediamine, N,N-dibutyl- | NZ_CCID:
3-(dibutylamino)propylamine, N,N-Dibutyltrimethylenediamine | 102-83-0 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/1488968B-4C6F-4352-80AF-BAF66DCAEBC4 | NZ_CCID:
Eye Irritation
R PHRASE: R 36 [Company Data] | null | NZ_CCID | 1 | CCCCN(CCCC)CCCN | https://pubchem.ncbi.nlm.nih.gov/compound/1626 | PubChem | CCCCN(CCCC)CCCN | Train |
EU_REACH:
2,5-bis[(4-methylphenyl)amino]benzene-1,4-dicarboxylic acid | null | 10291-28-8 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/1193/7/4/2/?documentUUID=4a085628-d10d-4a1c-b919-26de70af3ca3 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC1=CC=C(C=C1)NC2=CC(=C(C=C2C(=O)O)NC3=CC=C(C=C3)C)C(=O)O | https://pubchem.ncbi.nlm.nih.gov/compound/82524 | PubChem | Cc1ccc(Nc2cc(C(=O)O)c(Nc3ccc(C)cc3)cc2C(=O)O)cc1 | Train |
NZ_CCID:
Cinnamoyl chloride | null | 102-92-1 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/74852718-6C89-4F9C-976B-70BC0574D6CA | NZ_CCID:
Skin Irritation
R PHRASE: R 38 [CHEMWATCH]
Eye Irritation
R PHRASE: R 41 [CHEMWATCH] | null | NZ_CCID | 1 | C1=CC=C(C=C1)/C=C/C(=O)Cl | https://pubchem.ncbi.nlm.nih.gov/compound/5354261 | PubChem | O=C(Cl)/C=C/c1ccccc1 | Train |
EU_REACH:
2,2-dimethyl-3-oxopropyl dodecanoate | null | 102985-93-3 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/8619/7/4/2/?documentUUID=872fe893-ed81-4b5e-85ea-acb7079ebadc | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CCCCCCCCCCCC(=O)OCC(C)(C)C=O | https://pubchem.ncbi.nlm.nih.gov/compound/23105499 | PubChem | CCCCCCCCCCCC(=O)OCC(C)(C)C=O | Train |
EU_REACH:
3-(hexyloxy)propane-1,2-diol | null | 10305-38-1 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/32155/7/4/2/?documentUUID=ec0541ef-8a35-4062-a90f-2edc9ab632f4 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CCCCCCOCC(CO)O | https://pubchem.ncbi.nlm.nih.gov/compound/11229094 | PubChem | CCCCCCOCC(O)CO | Train |
EU_REACH:
4a,6a-dimethyl-2-oxo-1H,2H,3H,4H,4aH,4bH,5H,6H,6aH,7H,8H,9H,9aH,9bH,10H-indeno[5,4-f]quinoline-7-carboxylic acid | null | 103335-54-2 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/6555/7/4/2/?documentUUID=345787bf-319c-4f60-a9b3-72223d48643e | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC=C4[C@@]3(CCC(=O)N4)C | https://pubchem.ncbi.nlm.nih.gov/compound/475447 | PubChem | C[C@]12CC[C@H]3[C@@H](CC=C4NC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O | Train |
EU_REACH:
tert-butyl 2-[(7R,9R)-9-(cyanomethyl)-6,10-dioxaspiro[4.5]decan-7-yl]acetate | null | 1035204-82-0 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/10492/7/4/2/?documentUUID=f8433e56-0272-4152-91c0-c1e749bce035 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC(C)(C)OC(=O)C[C@H]1C[C@H](OC2(O1)CCCC2)CC#N | https://pubchem.ncbi.nlm.nih.gov/compound/44249256 | PubChem | CC(C)(C)OC(=O)C[C@H]1C[C@@H](CC#N)OC2(CCCC2)O1 | Train |
EU_REACH:
tert-butyl 2-[(7R,9R)-9-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-6,10-dioxaspiro[4.5]decan-7-yl]acetate | null | 1035204-85-3 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/10263/7/4/2/?documentUUID=9ad6daf3-54e5-4d2b-9c2f-9e5df2f38f9e | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC(C)C1=C(C(=C(N1CC[C@@H]2C[C@@H](OC3(O2)CCCC3)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)F)C5=CC=CC=C5)C(=O)NC6=CC=CC=C6 | https://pubchem.ncbi.nlm.nih.gov/compound/44249373 | PubChem | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC2(CCCC2)O1 | Train |
JP_CHRIP:
2-Phenoxyethyl isobutyrate | null | 103-60-6 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/20-meti-0061e.html | JP_CHRIP:
[Rationale for the Classification]
It was classified as "Not classified" from (1).
[Evidence Data]
(1) It is reported that in a skin irritation test with rabbits (n = 8) (equivalent to OECD TG 404, semi-occlusive, 4-hour application, 72-hour observation), slight erythema in 2 animals and slight erythema and edema in 2 were observed after 24 hours, and slight erythema in 1 and slight erythema and edema in 2 persisted after 72 hours (erythema/eschar score: 0/1/0.3/0/0/0/1/1, edema score: 0/0/0/0/0/0/1/1.3) (REACH registration dossier (Accessed Oct. 2020)). | Provided | JP_CHRIP | 1 | CC(C)C(=O)OCCOc1ccccc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J182.167I | J-GLOBAL | CC(C)C(=O)OCCOc1ccccc1 | Train |
JP_CHRIP:
(2-Bromoethyl)benzene | null | 103-63-9 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/10-mhlw-0194e.html | JP_CHRIP:
The substance was classified as "Not classified" based on the document that 24-hour application of 0.5 mL of the undiluted substance to rabbit skin (OECD TG 404, GLP-compliant) did not cause erythema nor edema during the observation period, and the primary skin irritation index value (PII) was 0 (ECETOC 66 (1995)). | Provided | JP_CHRIP | 1 | BrCCc1ccccc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J44.198H | J-GLOBAL | BrCCc1ccccc1 | Train |
NZ_CCID:
Phenyl isocyanate | null | 103-71-9 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/175F266D-2B3A-4652-8254-B55A79F093A1 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | C1=CC=C(C=C1)N=C=O | https://pubchem.ncbi.nlm.nih.gov/compound/7672 | PubChem | O=C=Nc1ccccc1 | Train |
NZ_CCID:
Phenylacetyl chloride | null | 103-80-0 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/7D5F0720-8E56-45E6-89A6-FE826D59A6F2 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | C1=CC=C(C=C1)CC(=O)Cl | https://pubchem.ncbi.nlm.nih.gov/compound/7679 | PubChem | O=C(Cl)Cc1ccccc1 | Train |
JP_CHRIP:
benzyldimethylamine
NZ_CCID:
Benzyldimethylamine | JP_CHRIP:
Benzyl-N,N-dimethylamine
Dimethylbenzylamine
N,N-Dimethylbenzenemethanamine
N,N-dimethylbenzylamine
N-(Phenylmethyl)dimethylamine
N-Benzyldimethylamine
NZ_CCID:
N,N-dimethylbenzylamine | 103-83-3 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/08-mhlw-0154e.html
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/96BB6924-95D1-488D-9E7C-2C7D0F74F932 | JP_CHRIP:
Draize tests using rabbits gave score 4 or higher in response to the test substance, indicating that it is severely irritating (ECETOC TR 66 (1995)). Thus, it was classified into Category 1. It is rated as R34 in the EU classification.
NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | JP_CHRIP, NZ_CCID | 2 | CN(C)Cc1ccccc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.099F | J-GLOBAL | CN(C)Cc1ccccc1 | Train |
JP_CHRIP:
Acetanilide | null | 103-84-4 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/12-mhlw-0010e.html | JP_CHRIP:
It was classified as "Not classified" because it was not irritating in a skin irritation test with rabbits (OECD TG404, GLP-compliant) (SIDS (2001)). | Provided | JP_CHRIP | 1 | CC(=O)Nc1ccccc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.023A | J-GLOBAL | CC(=O)Nc1ccccc1 | Train |
NZ_CCID:
Trimethylsilyl N-trimethylsilylacetamidate | NZ_CCID:
N,O-Bis(trimethylsilyl) acetamide, bis(trimethylsilyl)acetamide | 10416-59-8 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/D6D1FA8E-3CFA-4330-A3BA-CE07F6F83A57 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | CC(=N[Si](C)(C)C)O[Si](C)(C)C | https://pubchem.ncbi.nlm.nih.gov/compound/25248 | PubChem | CC(=N[Si](C)(C)C)O[Si](C)(C)C | Train |
EU_REACH:
dimethyl[2-(4-methylpiperazin-1-yl)ethyl]amine | null | 104-19-8 | 1Cat 1
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/27533/7/4/2/?documentUUID=2e89c95a-ea1b-4b0c-ad29-685dd619899e | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CN1CCN(CC1)CCN(C)C | https://pubchem.ncbi.nlm.nih.gov/compound/66908 | PubChem | CN(C)CCN1CCN(C)CC1 | Train |
NZ_CCID:
2-Ethyl-2-oxazoline | null | 10431-98-8 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/248ACE75-3954-4A89-95E4-82B749754C01 | NZ_CCID:
Skin Irritation
R PHRASE: R 35 [Company Data]
Effects Below Cut Off
Eye Irritation
R PHRASE: R 35 [Company Data] | null | NZ_CCID | 1 | CCC1=NCCO1 | https://pubchem.ncbi.nlm.nih.gov/compound/66412 | PubChem | CCC1=NCCO1 | Train |
AU_HCIS:
Phenol, 4-nonyl-
KR_NCIS:
Nonylphenols
US_HSDB:
4-Nonylphenol | KR_NCIS:
4-Nonylphenol; p-Nonylphenol | 104-40-5 | 1Cat 1
| AU_HCIS: http://hcis.safeworkaustralia.gov.au/HazardousChemical/Details?chemicalID=5470
KR_NCIS: https://ncis.nier.go.kr/en/main.do, button "Hazardous chemical substances"
US_HSDB: https://pubchem.ncbi.nlm.nih.gov/source/hsdb/5359 | null | null | AU_HCIS, KR_NCIS, US_HSDB | 3 | CCCCCCCCCC1=CC=C(C=C1)O | https://pubchem.ncbi.nlm.nih.gov/compound/1752 | PubChem | CCCCCCCCCc1ccc(O)cc1 | Train |
JP_CHRIP:
2-cyclohexylidene-2-phenylacetonitrile | JP_CHRIP:
Cyclohexylidene(phenyl)acetonitrile | 10461-98-0 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/20-meti-0020e.html | JP_CHRIP:
[Rationale for the Classification]
It was classified as "Not classified" from (1).
[Evidence Data]
(1) It is reported that in a skin irritation test with rabbits (n = 3) (OECD TG 404, GLP, semi-occlusive, 4-hour application, 72-hour observation), no skin irritation was seen (erythema/eschar score: 0/0/0, edema score: 0/0/0) (REACH registration dossier (Accessed Aug. 2020)). | Provided | JP_CHRIP | 1 | N#CC(=C1CCCCC1)c1ccccc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.470.173E | J-GLOBAL | N#CC(=C1CCCCC1)c1ccccc1 | Train |
EU_REACH:
2-ethylhexylamine
JP_CHRIP:
2-Ethylhexylamine
NZ_CCID:
1-Hexanamine, 2-ethyl- | NZ_CCID:
2-Ethylhexylamine | 104-75-6 | 1Cat 1
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/1994/7/4/2/?documentUUID=8e9eab31-ed59-447a-b936-534c742b0456
JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/09-mhlw-0138e.html
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/63C77C25-D16E-4CC0-8174-08EC7CD96CA2 | EU_REACH:
Experimental study (OECD TG 404, GLP)
JP_CHRIP:
Based on a report that the substance is corrosive solution (PATTY (5th, 2001)), the substance was classified into Category 1. As relevant information, there is a result of "severe" irritating in a Draize test with rabbits (24-hour application) (RTECS (1997)).
NZ_CCID:
Skin Irritation
SPECIES: Rabbit
RESULT: Severe
REFERENCE SOURCE: Prehled Prumyslove Toxikologie; Organicke Latky, Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 (-,436,1986).
[RTECS]
Eye Irritation
SPECIES: Rabbit
RESULT: Severe
REFERENCE SOURCE: Prehled Prumyslove Toxikologie; Organicke Latky, Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 (-,436,1986).
[RTECS] | Provided | EU_REACH, JP_CHRIP, NZ_CCID | 3 | CCCCC(CC)CN | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J47.019H | J-GLOBAL | CCCCC(CC)CN | Train |
EU_REACH:
1-({bis[(1-chloropropan-2-yl)oxy]phosphoryl}oxy)-2-[({bis[(1-chloropropan-2-yl)oxy]phosphoryl}oxy)methyl]-3-chloro-2-(chloromethyl)propane | null | 1047637-37-5 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/7660/7/4/2/?documentUUID=063917c3-d1a6-4ddb-a0aa-bc09219c83e4 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC(CCl)OP(=O)(OCC(COP(=O)(OC(C)CCl)OC(C)CCl)(CCl)CCl)OC(C)CCl | https://pubchem.ncbi.nlm.nih.gov/compound/138395011 | PubChem | CC(CCl)OP(=O)(OCC(CCl)(CCl)COP(=O)(OC(C)CCl)OC(C)CCl)OC(C)CCl | Train |
JP_CHRIP:
3-(Diethylamino)propylamine
NZ_CCID:
3-Diethylamino-1-propylamine | null | 104-78-9 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/09-mhlw-0147e.html
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/56A470ED-951E-44BD-85A5-D85DCCE53A67 | JP_CHRIP:
In a skin irritation test where 0.5 mL of the substance was applied to one rabbit for 4-hour, necrosis was observed 1-hour after application (ECETOC TR66 (1995)). Additionally, the substance has a pH of 11.7 (20 degC, 10 g/L water) (GESTIS (access on Oct. 2009)) and is classified into C; R34 in EU classification. Therefore, the substance was classified into Category 1.
NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | JP_CHRIP, NZ_CCID | 2 | CCN(CC)CCCN | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.461I | J-GLOBAL | CCN(CC)CCCN | Train |
EU_REACH:
(Z)-[1-(2-amino-1,3-thiazol-4-yl)-2-(1,3-benzothiazol-2-ylsulfanyl)-2-oxoethylidene]amino acetate | null | 104797-47-9 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/25591/7/4/2/?documentUUID=9f7fbca7-4882-47d6-92c2-a057b97c3bd6 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC(=O)O/N=C(/C1=CSC(=N1)N)\C(=O)SC2=NC3=CC=CC=C3S2 | https://pubchem.ncbi.nlm.nih.gov/compound/11417595 | PubChem | CC(=O)O/N=C(\C(=O)Sc1nc2ccccc2s1)c1csc(N)n1 | Train |
NZ_CCID:
Benzenemethanamine, 4-chloro- | null | 104-86-9 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/3E66A74E-44E0-4388-B209-23CC9C4FD9C7 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [CHEMWATCH]
Eye Irritation
R PHRASE: R 41 [CHEMWATCH] | null | NZ_CCID | 1 | C1=CC(=CC=C1CN)Cl | https://pubchem.ncbi.nlm.nih.gov/compound/66036 | PubChem | NCc1ccc(Cl)cc1 | Train |
NZ_CCID:
Crotonoyl chloride (mixture of cis- and trans isomers) | NZ_CCID:
crotonyl chloride | 10487-71-5 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/46B727BC-8505-4B87-8905-84EC7B9CAF41 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | C/C=C/C(=O)Cl | https://pubchem.ncbi.nlm.nih.gov/compound/643131 | PubChem | C/C=C/C(=O)Cl | Train |
NZ_CCID:
3-Cyclopentyl propionyl chloride | null | 104-97-2 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/3B33B989-C9DF-42E6-B4DF-8E6FE2633ACD | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | C1CCC(C1)CCC(=O)Cl | https://pubchem.ncbi.nlm.nih.gov/compound/66039 | PubChem | O=C(Cl)CCC1CCCC1 | Train |
EU_REACH:
cyclohexane-1,4-diyldimethanol | null | 105-08-8 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/14211/7/4/2/?documentUUID=07fb6645-1229-4b75-9812-3f61256ee806 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C1CC(CCC1CO)CO | https://pubchem.ncbi.nlm.nih.gov/compound/7735 | PubChem | OCC1CCC(CO)CC1 | Train |
EU_REACH:
3-{[4'-(3-aminophenoxy)-[1,1'-biphenyl]-4-yl]oxy}aniline | null | 105112-76-3 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/1388/7/4/2/?documentUUID=73e9bfac-1b2e-4d5b-867b-8e6706087cd1 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C1=CC(=CC(=C1)OC2=CC=C(C=C2)C3=CC=C(C=C3)OC4=CC=CC(=C4)N)N | https://pubchem.ncbi.nlm.nih.gov/compound/11810717 | PubChem | Nc1cccc(Oc2ccc(-c3ccc(Oc4cccc(N)c4)cc3)cc2)c1 | Train |
NZ_CCID:
3-Methylpentanoic acid | NZ_CCID:
3-methylvaleric acid | 105-43-1 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/97F0DCB2-4890-4531-8142-E30A136DF299 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | CCC(C)CC(=O)O | https://pubchem.ncbi.nlm.nih.gov/compound/7755 | PubChem | CCC(C)CC(=O)O | Train |
EU_REACH:
N,N'-ethylenebis[N-acetylacetamide] | null | 10543-57-4 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/14315/7/4/2/?documentUUID=8104f264-d73d-4696-b31c-35ee1dac4b0f | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC(=O)N(CCN(C(=O)C)C(=O)C)C(=O)C | https://pubchem.ncbi.nlm.nih.gov/compound/66347 | PubChem | CC(=O)N(CCN(C(C)=O)C(C)=O)C(C)=O | Train |
JP_CHRIP:
methyl acetoacetate | JP_CHRIP:
Methyl 3-oxobutyrate
1-Methoxybutane-1,3-dione
Acetoacetic acid methyl ester
Butanoic acid, 3-oxo-, methyl ester
methyl acetoacetate | 105-45-3 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/08-mhlw-0155e.html | JP_CHRIP:
Rabbit tests (OECD TG 404, GLP) (IUCLID, 2000) found that the substance is not irritating. Based on this description, it was classified into the "Not classified" category. | Provided | JP_CHRIP | 1 | COC(=O)CC(=O)C | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J45.957G | J-GLOBAL | COC(=O)CC(C)=O | Train |
EU_REACH:
1,3-diethyl-2-thiourea | null | 105-55-5 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/12736/7/4/2/?documentUUID=54c4520f-e443-4771-b25f-89adf4439c0b | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CCNC(=S)NCC | https://pubchem.ncbi.nlm.nih.gov/compound/2735009 | PubChem | CCNC(=S)NCC | Train |
EU_REACH:
ethyl 2-cyanoacetate | null | 105-56-6 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/14515/7/4/2/?documentUUID=e05e38f5-d9d5-4efd-bf56-ae46a1b98cc5 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CCOC(=O)CC#N | https://pubchem.ncbi.nlm.nih.gov/compound/7764 | PubChem | CCOC(=O)CC#N | Train |
KR_NCIS:
N,N'-Bis(3-aminopropyl)-1,2-ethane diamin | KR_NCIS:
1,3-Propanediamine, N,N''-1,2-ethanediylbis; 1,3-Propanediamine, N,N''-1,2-ethanediylbis-; 1,3-Propanediamine, N,N''-ethylenebis-; 1,3-Propanediamine, N1,N1'-1,2-ethanediylbis-; N-(2-(3-Aminopropylamino)ethyl)-1,3-propanediamine; N,N'-Bis(3-aminopropyl)-1,2-ethanediamine; N,N'-Bis(3-aminopropyl)diaminoethane; N,N'-Bis(3-aminopropyl)ethylenediamine; N,N'-Diaminopropylethylenediamine; N-[2-(3-Aminopropylamino)ethyl]propane-1,3-diamine | 10563-26-5 | 1Cat 1
| KR_NCIS: https://ncis.nier.go.kr/en/main.do, button "Hazardous chemical substances" | null | null | KR_NCIS | 1 | C(CN)CNCCNCCCN | https://pubchem.ncbi.nlm.nih.gov/compound/25378 | PubChem | NCCCNCCNCCCN | Train |
EU_REACH:
{3-[(3-aminopropyl)amino]propyl}dimethylamine | null | 10563-29-8 | 1Cat 1
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/12651/7/4/2/?documentUUID=eefcc885-0e68-4f02-a55d-c6eade158cf9 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CN(C)CCCNCCCN | https://pubchem.ncbi.nlm.nih.gov/compound/82728 | PubChem | CN(C)CCCNCCCN | Train |
JP_CHRIP:
2,4-Xylenol
KR_NCIS:
2,4-Dimethylphenol
NZ_CCID:
2,4-Xylenol | JP_CHRIP:
2,4-Xylenol
Phenol, 2,4-dimethyl-
KR_NCIS:
1-Hydroxy-2,4-dimethylbenzene; 2,4-Xylenol; 4,6-Dimethylphenol; 4-Hydroxy-1,3-dimethylbenzene; m-Xylenol; Phenol, 2,4-dimethyl-
NZ_CCID:
1-Hydroxy-2,4-dimethylbenzene, Phenol, 2,4-dimethyl-, m-Xylenol | 105-67-9 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/15-meti-0025e.html
KR_NCIS: https://ncis.nier.go.kr/en/main.do, button "Hazardous chemical substances"
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/1482CCF7-1FF3-4030-A317-B48A7FF08DC5 | JP_CHRIP:
Because it is reported that in a skin irritation test with rabbits, corrosive action was observed on application of this substance (EPA Pesticide RED (1994)), and it is described in multiple pieces of literature that this substance is corrosive to the skin (Environmental Risk Assessment for Chemical Substances Vol.5 (Ministry of the Environment, 2006), EPA Pesticide Fact Sheet (1994)), the substance was classified in Category 1. In addition, this substance was classified as "Skin. Corr. 1B H314" in the EU CLP classification (ECHA CL Inventory (Access on October 2015)).
NZ_CCID:
Skin Irritation
R-PHRASE: R 34 Causes burns. [N-CLASS]
Eye Irritation
EXPERT JUDGEMENT: Assume it will be as corrosive to eyes as it is corrosive to skin. | null | JP_CHRIP, KR_NCIS, NZ_CCID | 3 | Cc1ccc(O)c(C)c1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.606D | J-GLOBAL | Cc1ccc(O)c(C)c1 | Train |
EU_REACH:
dodecanoyl dodecaneperoxoate
JP_CHRIP:
dilauroyl peroxide | JP_CHRIP:
bis(1-Oxododecyl)peroxide
didodecanoyl peroxide
Lauroyl peroxide
Peroxide, bis(1-oxododecyl)
Peroxide, didodecanoyl | 105-74-8 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/2224/7/4/2/?documentUUID=b567389c-23c7-4a9f-9b72-98962fb7ee46
JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/08-mhlw-0156e.html | EU_REACH:
Experimental study (OECD TG 404, GLP)
JP_CHRIP:
Since rabbit tests found that the substance causes no irritation (DFGOT vol. 3 (1992)), it was classified into the "Not classified" category. | Provided | EU_REACH, JP_CHRIP | 2 | CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.853C | J-GLOBAL | CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC | Train |
EU_REACH:
dibutyl but-2-enedioate | null | 105-75-9 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/2056/7/4/2/?documentUUID=d48e8f07-c579-49cd-8ee4-64fc4828e864 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CCCCOC(=O)/C=C/C(=O)OCCCC | https://pubchem.ncbi.nlm.nih.gov/compound/5271570 | PubChem | CCCCOC(=O)/C=C/C(=O)OCCCC | Train |
JP_CHRIP:
1-(6-Chloro-3-pyridylmethyl)-N-nitroimidazolidin-2-ylidenamine; Imidacloprid | null | 105827-78-9 | 0NC
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/19-mhlw-2074e.html | JP_CHRIP:
[Rationale for the Classification]
Based on (1), it was classified as "Not classified."
[Evidence Data]
(1) The mean scores at 24/48/72 hours were all 0 in a skin irritation test with rabbits according to OECD TG 404, and it was concluded to be non-irritating (A pesticide abstract and evaluation report (Food and Agricultural Materials Inspection Center, 2013), Risk Assessment Report (Pesticides) (Food Safety Commission of Japan, 2016)). | Provided | JP_CHRIP | 1 | [O-][N+](=O)N=C1NCCN1Cc1ccc(Cl)nc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J452.024F | J-GLOBAL | O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1 | Train |
NZ_CCID:
1,3-Propanediamine, N-(3-aminopropyl)-N-methyl- | NZ_CCID:
N,N-Bis(3-aminopropyl) methylamine | 105-83-9 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/EB33CDC0-B5F4-49D8-BBA7-7F0A09C8FE22 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [ECB]
Eye Irritation
R PHRASE: R 34 [ECB] | null | NZ_CCID | 1 | CN(CCCN)CCCN | https://pubchem.ncbi.nlm.nih.gov/compound/7777 | PubChem | CN(CCCN)CCCN | Train |
EU_REACH:
2-phenoxyethyl methacrylate | null | 10595-06-9 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/21714/7/4/2/?documentUUID=c0f6ce93-ace5-4a47-a9ea-ab8c9cf633dc | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC(=C)C(=O)OCCOC1=CC=CC=C1 | https://pubchem.ncbi.nlm.nih.gov/compound/66357 | PubChem | C=C(C)C(=O)OCCOc1ccccc1 | Train |
EU_REACH:
1,4-dioxacycloheptadecane-5,17-dione | null | 105-95-3 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/14715/7/4/2/?documentUUID=34a46e3c-ed96-4d8f-a5d9-15902b4451fd | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C1CCCCCC(=O)OCCOC(=O)CCCCC1 | https://pubchem.ncbi.nlm.nih.gov/compound/61014 | PubChem | O=C1CCCCCCCCCCCC(=O)OCCO1 | Train |
EU_REACH:
1-oxacyclohexadecan-2-one | null | 106-02-5 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/5937/7/4/2/?documentUUID=c7079faa-1c96-4f65-a564-eb79b91dcbb9 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C1CCCCCCCOC(=O)CCCCCC1 | https://pubchem.ncbi.nlm.nih.gov/compound/235414 | PubChem | O=C1CCCCCCCCCCCCCCO1 | Train |
EU_REACH:
carbendazim
JP_CHRIP:
carbendazim(ISO) | JP_CHRIP:
1H-Benzimidazol-2-ylcarbamic acid methyl ester
1H-Benzimidazole-2-carbamic acid, methyl ester
2-methoxycarbonylamino-benzimidazole
Carbamic acid, 1H-benzimidazol-2-yl-, methyl ester
Carbendazim
Carbendazol
Methyl (1H-benzimidazol-2-yl)carbamate
methyl benzimidazole-2-yl-carbamate
Methyl benzimidazole-2-ylcarbamate | 10605-21-7 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/27856/7/4/2/?documentUUID=48616375-3c22-4a1f-b4ca-26f7a4d9aae2
JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/07-meti-0015e.html | EU_REACH:
Experimental study (OECD TG 404, GLP)
JP_CHRIP:
Since EHC149 (1993) states, "There is no skin irritation, because no irritation was observed in all of the 4 hour applications of 2.5g to rabbits in 4, 24, 48 and 72 hours," it was classified into "Not classified". | Provided | EU_REACH, JP_CHRIP | 2 | COC(=O)Nc1nc2ccccc2[nH]1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.120H | J-GLOBAL | COC(=O)Nc1nc2ccccc2[nH]1 | Train |
KR_NCIS:
Bis(2-ethylhexyl)amine
NZ_CCID:
Bis(2-ethylhexyl) amine | KR_NCIS:
1-Hexanamine, 2-ethyl-N-(2-ethylhexyl)-; 2,2'-Diethyldihexylamine; 2-Ethyl-N-(2-ethylhexyl)hexan-1-amine; Bis(2-ethylhexyl)amine; Di(2-ethylhexyl)amine; Di-(2-Ethylhexyl)-amine; Di-2-ethylhexylamine; Dihexylamine, 2,2'-diethyl-; N,N-Bis(2-ethylhexyl)amine
NZ_CCID:
bis(2-ethylhexyl)amine | 106-20-7 | 1Cat 1
| KR_NCIS: https://ncis.nier.go.kr/en/main.do, button "Hazardous chemical substances"
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/2044B219-353C-469E-AC08-3CB6CA325CB3 | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | KR_NCIS, NZ_CCID | 2 | CCCCC(CC)CNCC(CC)CCCC | https://pubchem.ncbi.nlm.nih.gov/compound/7791 | PubChem | CCCCC(CC)CNCC(CC)CCCC | Train |
JP_CHRIP:
Butyric anhydride
NZ_CCID:
Butyric anhydride | null | 106-31-0 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/10-mhlw-0160e.html
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/379EB139-75D2-4CD4-A5C4-83F2450146C8 | JP_CHRIP:
It was described in the human case that the substance caused skin irritation by contact with vapor (HSDB (2002)). And as for the information of n-butyric acid it was reported that in the guinea pig test (occlusive application with 10mg for 24 hours, non-occlusive application with 500mg for 24 hours), severe reactions were observed (PATTY, 5th (2001)). And it was also reported that in the rabbit test (OECD TG404, GLP-compliant), corrosive effects were observed (IUCLID (2000)). Based on these documents, the substance was classified as Category 1.
NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | Provided | JP_CHRIP, NZ_CCID | 2 | CCCC(=O)OC(=O)CCC | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J5.050D | J-GLOBAL | CCCC(=O)OC(=O)CCC | Train |
EU_REACH:
2,4,8,10-tetra(tert-butyl)-6-hydoroxy-12H-dibenzo[d,g] [1,3,2]dioxaphosphocin, 6-oxide | null | 106396-29-6 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/28016/7/4/2/?documentUUID=10b98ccc-93b5-4e4a-ba2c-1bb2e1a9cfad | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC(C)(C)C1=CC2=C(C(=C1)C(C)(C)C)OP(=O)(OC3=C(C2)C=C(C=C3C(C)(C)C)C(C)(C)C)O | https://pubchem.ncbi.nlm.nih.gov/compound/174427 | PubChem | CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(=O)(O)Oc1c(cc(C(C)(C)C)cc1C(C)(C)C)C2 | Train |
AU_HCIS:
p-cresol [1]
JP_CHRIP:
p-Cresol
KR_NCIS:
4-Methylphenol
NZ_CCID:
4-Cresol
US_HSDB:
p-CRESOL | AU_HCIS:
o-cresol [2]
p-cresol [3]
mix-cresol [4]
Phenol, 4-methyl-
p-cresol
o-cresol
mix-cresol
JP_CHRIP:
4-Hydroxy-1-methylbenzene
4-Methylphenol
cresol
p-cresol
p-Cresol; 4-Methylphenol
para-Hydroxytoluene
Phenol, 4-methyl-
KR_NCIS:
1-Hydroxy-4-methylbenzene; 1-Methyl-4-hydroxybenzene; 4-Cresol; 4-Hydroxy-1-methylbenzene; 4-Hydroxytoluene; CRESOL, P-; p-Cresol; p-Hydroxytoluene
NZ_CCID:
p-Cresol | 106-44-5 | 1Cat 1
| AU_HCIS: http://hcis.safeworkaustralia.gov.au/HazardousChemical/Details?chemicalID=1068
JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/14-mhlw-2033e.html
KR_NCIS: https://ncis.nier.go.kr/en/main.do, button "Hazardous chemical substances"
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/9E52F8E5-0163-4C72-9E07-F0EF50369828
US_HSDB: https://pubchem.ncbi.nlm.nih.gov/source/hsdb/1814 | JP_CHRIP:
There is a report that after occlusive application of 0.5 mL of the undiluted liquid of this substance for 4 hours to rabbits, corrosivity (2/6 animals) was observed (EHC 168 (1995), Initial Risk Assessment Report (NITE, CERI, NEDO, 2008), SIDS (2005)). In another study, there is a report that after application of the undiluted liquid of this substance to rabbits, severe erythema and edema occurred within 24 hours and did not disappear within 72 hours (SIDS (2001)). From the above results, it was classified in Category 1. Besides, this substance was classified in "C; R34" in EU DSD classification and in "Skin Corr. 1B" in EU CLP classification.
NZ_CCID:
Skin Irritation
R PHRASE: R 38 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | AU_HCIS, JP_CHRIP, KR_NCIS, NZ_CCID, US_HSDB | 5 | Cc1ccc(O)cc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.185A | J-GLOBAL | Cc1ccc(O)cc1 | Train |
JP_CHRIP:
4-chlorophenol | JP_CHRIP:
4-Chloro-1-hydroxybenzene
4-Chlorophenol
4-Hydroxychlorobenzene
4-Monochlorophenol
p-Chlorophenol | 106-48-9 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/08-mhlw-0031e.html | JP_CHRIP:
Since the substance was corrosive in topical application tests using rabbits (ATSDR (1999)), it was classified into Category 1. | null | JP_CHRIP | 1 | Oc1ccc(Cl)cc1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.611K | J-GLOBAL | Oc1ccc(Cl)cc1 | Train |
EU_REACH:
N-(4-{[3-(dimethylamino)propyl]sulfamoyl}phenyl)-2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanamide | null | 1065519-44-9 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/1176/7/4/2/?documentUUID=09306093-c9df-4f98-8c9b-ca7830cd14db | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CC(=O)C(C(=O)NC1=CC=C(C=C1)S(=O)(=O)NCCCN(C)C)N=NC2=C(C=C(C=C2)[N+](=O)[O-])OC | https://pubchem.ncbi.nlm.nih.gov/compound/91997932 | PubChem | COc1cc([N+](=O)[O-])ccc1N=NC(C(C)=O)C(=O)Nc1ccc(S(=O)(=O)NCCCN(C)C)cc1 | Train |
NZ_CCID:
1,4-Dimethylpiperazine | null | 106-58-1 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/37A2C430-87EF-450C-9EBF-C93A919797BE | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | NZ_CCID | 1 | CN1CCN(CC1)C | https://pubchem.ncbi.nlm.nih.gov/compound/7818 | PubChem | CN1CCN(C)CC1 | Train |
EU_REACH:
dimethyl succinate
JP_CHRIP:
Dimethyl succinate | null | 106-65-0 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/15043/7/4/2/?documentUUID=c01039dd-200a-4016-9398-0745284d5d44
JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/12-mhlw-0077e.html | EU_REACH:
Experimental study (OECD TG 404, GLP)
JP_CHRIP:
It was classified as "Not classified" because the average irritation score was 0.0 in a test by a 4-hour application to the skin of six rabbits (EPA 40CFR 798.4470, GLP), and there was no irritation (USEPA/HPV (2001)). | Provided | EU_REACH, JP_CHRIP | 2 | COC(=O)CCC(=O)OC | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.244A | J-GLOBAL | COC(=O)CCC(=O)OC | Train |
EU_REACH:
methyl hexanoate | null | 106-70-7 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/5296/7/4/2/?documentUUID=38d53c6f-1ac0-48f8-9589-f03562963f60 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | CCCCCC(=O)OC | https://pubchem.ncbi.nlm.nih.gov/compound/7824 | PubChem | CCCCCC(=O)OC | Train |
EU_REACH:
ethenyl-tris(2-methoxyethoxy)silane | null | 1067-53-4 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/14177/7/4/2/?documentUUID=7bb0a8d1-2375-4804-8be9-a466e98ad1af | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | COCCO[Si](C=C)(OCCOC)OCCOC | https://pubchem.ncbi.nlm.nih.gov/compound/14025 | PubChem | C=C[Si](OCCOC)(OCCOC)OCCOC | Train |
EU_REACH:
2-{2-[(2-chloroacetyl)oxy]ethoxy}ethyl 2-chloroacetate | null | 106-78-5 | 0NC
| EU_REACH: https://echa.europa.eu/registration-dossier/-/registered-dossier/26885/7/4/2/?documentUUID=a0b4551c-c1af-4ec9-8fbf-2d07cb9d96a4 | EU_REACH:
Experimental study (OECD TG 404, GLP) | Provided | EU_REACH | 1 | C(COC(=O)CCl)OCCOC(=O)CCl | https://pubchem.ncbi.nlm.nih.gov/compound/15376062 | PubChem | O=C(CCl)OCCOCCOC(=O)CCl | Train |
AU_HCIS:
Oxirane, (chloromethyl)-
JP_CHRIP:
Epichlorohydrin
KR_NCIS:
Epichlorohydrin
NZ_CCID:
Oxirane, (chloromethyl)- | AU_HCIS:
1-chloro-2,3-epoxypropane
epichlorhydrin
JP_CHRIP:
1-Chloro-2,3-epoxypropane
.alpha.-Epichlorohydrin
1,2-Epoxy-3-chloropropane
1-chloro-2,3-epoxypropane
2-Chloropropylene oxide
Epichlorohydrin
gamma-Chloropropylene oxide
KR_NCIS:
1-Chloro-2,3-epoxypropane
NZ_CCID:
(Chloromethyl) ethylene oxide, 1,2-Epoxy-3-chloropropane, 1-Chloro-2,3-epoxypropane, 2,3-Epoxypropyl chloride, 2-(Chloromethyl) oxirane, 3-Chloro-1,2-epoxypropane, 3-Chloro-1,2-propylene oxide, 3-Chloropropene-1,2-oxide, 3-Chloropropylene oxide, Chloromethyloxirane, Chloropropylene oxide, Epichlorhydrin, Epichlorohydrin, Glycerol epichlorhydrin, Glycerol epichlorohydrin, Glycidyl chloride, Propane, 1-chloro-2,3-epoxy- | 106-89-8 | 1Cat 1
| AU_HCIS: http://hcis.safeworkaustralia.gov.au/HazardousChemical/Details?chemicalID=3325
JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/09-mhlw-2073e.html
KR_NCIS: https://ncis.nier.go.kr/en/main.do, button "Hazardous chemical substances"
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/E4B8D5F2-D32E-4D09-92E3-873F726B1F4B | JP_CHRIP:
In a rabbit skin irritation test, in which a stock solution of the substance was applied for 2 - 24-hour, severe irritation and necrosis were observed (Hazard Assessment Report (CERI, NITE) No. 74 (2004)). In accidental cases of occupational exposure, effects such as skin ulcer, erosion and burns are reported (Hazard Assessment Report (CERI, NITE) No. 74 (2004), ACGIH (7th, 2001)). The substance is classified into C; R34 in EU classification. Based on these information, the substance was classified into Category 1.
NZ_CCID:
Skin Irritation
SPECIES: Rabbit
RESULT: Highly irritating
REFERENCE SOURCE: Shell Nederland Chemie B.V. Hoogvliet-Rotterdam (74)(74) Pallade S., Dorobantu M., Gabrielescu E. (1967), "Etude experimentale de lintoxication par lepichlorhydrine", Arch. Mal. Prof. Med. Trav., 28, 505-16. [IUCLID 2000]
REMARK: EC Classification = Corrosive (causes burns).
Eye Irritation
SPECIES: Rabbit
RESULT: Corrosive
REFERENCE SOURCE: Shell Nederland Chemie B.V. Hoogvliet-Rotterdam (76)(76) Weil C.S., Condra N., Haun C., Striegel J.A. (1963), "Experimental carcinogenicity and acute toxicity of representative epoxides", Am. Ind. Hyg. Ass. J., 24, 305-25. [IUCLID 2000] | null | AU_HCIS, JP_CHRIP, KR_NCIS, NZ_CCID | 4 | ClCC1CO1 | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.037A | J-GLOBAL | ClCC1CO1 | Train |
KR_NCIS:
Glycidyl acrylate | KR_NCIS:
2,3-Epoxypropyl acrylate; 2-Propenoic acid, 2-oxiranylmethyl ester; Acrylic acid, 2,3-epoxypropyl ester; Acrylic acid, glycidyl ester; Epoxypropyl acrylate; Glycidyl acrylate; Glycidyl propenate; Oxiran-2-ylmethyl prop-2-enoate | 106-90-1 | 1Cat 1
| KR_NCIS: https://ncis.nier.go.kr/en/main.do, button "Hazardous chemical substances" | null | null | KR_NCIS | 1 | C=CC(=O)OCC1CO1 | https://pubchem.ncbi.nlm.nih.gov/compound/7836 | PubChem | C=CC(=O)OCC1CO1 | Train |
NZ_CCID:
2,5-Pyrrolidinedione, 3-dodecyl-1-(1,2,2,6,6-pentamethyl-4-piperidinyl)- | null | 106917-30-0 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/DAEDE003-0744-42F3-90BA-2DEA8747D602 | NZ_CCID:
Skin Irritation
SPECIES:
RESULT: The material may cause
Skin Irritation after prolonged or repeated exposure and may produce on contact skin redness, swelling, the production of vesicles, scaling and thickening of the skin.
REFERENCE SOURCE: [CHEMWATCH]
REMARK: UN 2922 class 8 PG III
Eye Irritation
SPECIES:
RESULT: The material may be irritating to the eye, with prolonged contact causing inflammation. Repeated or prolonged exposure to irritants may produce
conjunctivitis.
REFERENCE SOURCE: [CHEMWATCH]
R-PHRASE: R 35 Causes severe burns.
[ECB - Annex 1] | null | NZ_CCID | 1 | CCCCCCCCCCCCC1CC(=O)N(C1=O)C2CC(N(C(C2)(C)C)C)(C)C | https://pubchem.ncbi.nlm.nih.gov/compound/86098 | PubChem | CCCCCCCCCCCCC1CC(=O)N(C2CC(C)(C)N(C)C(C)(C)C2)C1=O | Train |
NZ_CCID:
Piperidine, 1-acetyl-4-(3-dodecyl-2,5-dioxo-1-pyrrolidinyl)-2,2,6,6-tetramethyl- | null | 106917-31-1 | 1Cat 1
| NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/3E5DFD7A-7EF8-445D-9C6B-1123419FB72D | NZ_CCID:
Skin Irritation
R PHRASE: R 34 [CHEMWATCH]
Eye Irritation
R PHRASE: R 41 [CHEMWATCH] | null | NZ_CCID | 1 | CCCCCCCCCCCCC1CC(=O)N(C1=O)C2CC(N(C(C2)(C)C)C(=O)C)(C)C | https://pubchem.ncbi.nlm.nih.gov/compound/3034263 | PubChem | CCCCCCCCCCCCC1CC(=O)N(C2CC(C)(C)N(C(C)=O)C(C)(C)C2)C1=O | Train |
JP_CHRIP:
3-Bromo-1-propene
KR_NCIS:
3-Bromo-1-propene
NZ_CCID:
3-Bromo-1-propene | JP_CHRIP:
Allyl bromide
Allyl bromide
3-Bromo-1-propene
3-bromoprop-1-ene (synonym:3-bromo-1-propene or allyl bromide)
NZ_CCID:
allyl bromide | 106-95-6 | 1Cat 1
| JP_CHRIP: https://www.nite.go.jp/chem/english/ghs/15-mhlw-0023e.html
KR_NCIS: https://ncis.nier.go.kr/en/main.do, button "Hazardous chemical substances"
NZ_CCID: https://www.epa.govt.nz/database-search/chemical-classification-and-information-database-ccid/view/08B655B6-01A6-4606-BCD8-39F3698BA99C | JP_CHRIP:
In a skin irritation test using mice, after application of 0.5 mL of this substance (99%) for 3 minutes or 4 hours, erythema and edema were observed after 3-minute application, and erythema did not resolve during an observation period (7 days). A 4-hour application group showed erythema and edema which did not resolve during an observation period, and one animal showed tissue destruction and was killed (ECETOC TR66 (1995)). Besides, it is written that this substance is severely irritating to skin (HSDB (Access on June 2015)). From the above results, it was judged to be classified in Category 1.
NZ_CCID:
Skin Irritation
R PHRASE: R 34 [Company Data]
Eye Irritation
R PHRASE: R 34 [Company Data] | null | JP_CHRIP, KR_NCIS, NZ_CCID | 3 | BrCC=C | https://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.040A | J-GLOBAL | C=CCBr | Train |
Attentive Skin
To Predict Skin Corrosion/Irritation Potentials of Chemicals via Explainable Machine Learning Methods Download: https://github.com/BeeBeeWong/AttentiveSkin/releases/tag/v1.0
Quickstart Usage
Load a dataset in python
Each subset can be loaded into python using the Huggingface datasets library.
First, from the command line install the datasets
library
$ pip install datasets
then, from within python load the datasets library
>>> import datasets
and load one of the AttentiveSkin
datasets, e.g.,
>>> Corr_Neg = datasets.load_dataset("maomlab/AttentiveSkin", name = 'Corr_Neg')
Downloading readme: 100%|██████████| 64.0k/64.0k [00:00<00:00, 11.7kkB/s]
Downloading data: 100%|██████████| 1.02M/1.02M [00:00<00:00, 4.88MkB/s]
Generating test split: 100%|██████████| 181/181 [00:00<00:00, 3189.72examples/s]
Generating train split: 100%|██████████| 1755/1755 [00:00<00:00, 19806.87examples/s]
and inspecting the loaded dataset
>>> Corr_Neg
DatasetDict({
test: Dataset({
features: ['Name', 'Synonym', 'CAS RN', 'Y', 'Detailed Page', 'Evidence', 'OECD TG 404', 'Data Source', 'Frequency', 'SMILES', 'SMILES URL', 'SMILES Source', 'Canonical SMILES', 'Split'],
num_rows: 181
})
train: Dataset({
features: ['Name', 'Synonym', 'CAS RN', 'Y', 'Detailed Page', 'Evidence', 'OECD TG 404', 'Data Source', 'Frequency', 'SMILES', 'SMILES URL', 'SMILES Source', 'Canonical SMILES', 'Split'],
num_rows: 1755
})
})
Use a dataset to train a model
One way to use the dataset is through the MolFlux package developed by Exscientia.
First, from the command line, install MolFlux
library with catboost
and rdkit
support
pip install 'molflux[catboost,rdkit]'
then load, featurize, split, fit, and evaluate the catboost model
import json
from datasets import load_dataset
from molflux.datasets import featurise_dataset
from molflux.features import load_from_dicts as load_representations_from_dicts
from molflux.splits import load_from_dict as load_split_from_dict
from molflux.modelzoo import load_from_dict as load_model_from_dict
from molflux.metrics import load_suite
split_dataset = load_dataset('maomlab/AttentiveSkin', name = 'Corr_Neg')
split_featurised_dataset = featurise_dataset(
split_dataset,
column = "SMILES",
representations = load_representations_from_dicts([{"name": "morgan"}, {"name": "maccs_rdkit"}]))
model = load_model_from_dict({
"name": "cat_boost_classifier",
"config": {
"x_features": ['SMILES::morgan', 'SMILES::maccs_rdkit'],
"y_features": ['Y']}})
model.train(split_featurised_dataset["train"])
preds = model.predict(split_featurised_dataset["test"])
classification_suite = load_suite("classification")
scores = classification_suite.compute(
references=split_featurised_dataset["test"]['Y'],
predictions=preds["cat_boost_classifier::Y"])
Data splits
Here we have used the Realistic Split method described in (Martin et al., 2018)
AttentiveSkin
To Predict Skin Corrosion/Irritation Potentials of Chemicals via Explainable Machine Learning Methods Download: https://github.com/BeeBeeWong/AttentiveSkin/releases/tag/v1.0
Tutorial
Basic:
AttentiveSkin is a software used for predicting GHS-defined (the Globally Harmonized System of Classification and Labeling of Chemicals) Skin Corrosion/Irritation labels of chemicals. Download and unzip the "AttentiveSkin_v1.0.zip" at the URL above. Place the file "AttentiveSkin.exe" and dir "dependency" in the same directory. Launch the "AttentiveSkin.exe" and wait until the GUI being initialized.
Input:
The input SMILES can be listed to the first column in .txt or .tsv files. User can follow the manner of example in "./example/input.txt". Click the button "Input" to open the text file containing input SMILES.
Output:
The interpretable prediction containing attetion weights will be placed in .html files, while basic info will be written to .xlsx files. Results of the two binary tasks (Corr vs Neg, Irrit vs Neg) are generated separately. Click the button "Output" to select the directory to store the prediction results.
Citation
Cite this: Chem. Res. Toxicol. 2024, 37, 2, 361–373 Publication Date:January 31, 2024 https://doi.org/10.1021/acs.chemrestox.3c00332 Copyright © 2024 American Chemical Society
Contact
Developer: Zejun Huang, incorrectwong11@gmail.com Corresponding author (Prof.): Yun Tang, ytang234@ecust.edu.cn
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