PAC Database - Detailed Chemical Data
Chemical Identity
| Chemical | CAS# | UN# | Health Code Numbers | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bitoscanate; (1,4-Phenylenediisothiocyanic acid) | 4044-65-9 |
7.01
4.07
|
||||||||||
| Formula | Synonyms | |||||||||||
| C8.H4.N2.S2 | BITOSCANATE, 1,4-DIISOTHIOCYANATOBENZENE, BISCOMATE, BITOSCANAT, ISOTHIOCYANIC ACID P-PHENYLENE ESTER, ISOTHIOCYANIC ACID, 1,4-PHENYLENEDI-, ISOTHIOCYANIC ACID, P-PHENYLENE ESTER, JONIT, P-PHENYLENE BISISOTHIOCYANATE, P-PHENYLENE DIISOTHIOCYANATE, PHENYLENE THIOCYANATE, PHENYLENE-1,4-DIISOTHIOCYANATE, WM 842 | |||||||||||
Physical Properties
| Mol Wt | State | MP (°C) | BP (°C) | VP (Hg) | VP (°C) | SG | LEL (ppm) |
|---|---|---|---|---|---|---|---|
| 192.26 | S | 132 |
PAC Values
| PAC-1 | PAC-2 | PAC-3 |
|---|---|---|
| 1.8 | 20 | 25 |
| PAC-1 | PAC-2 | PAC-3 |
|---|---|---|
| 0.23 | 2.5 | 3.2 |
Technical Basis
A review of available sources identified the following: LOC, human oral TDLo, mouse oral LD50, and intraperitoneal LD50 toxicity data for rat and mouse. Data sources were selected according to the hierarchy listed in Table 3.1. Toxicity data were selected according to type of exposure, species, and route according to the hierarchies stated in Sections 3.3.1, 3.3.2, and evaluated using factors in Tables 3.2, 3.3, and 3.4. The rat intraperitoneal LD50 (21 mg/kg) was evaluated as the TEEL-3 basis, however, the result appeared overly conservative relative to the mouse oral LD50 (230 mg/kg) and a HHR =3 rating from an Alfa-Aesar safety data sheet. Instead, the mouse oral LD50 was selected as the TEEL-3 basis. The human TDLo did not report the sex; therefore, the available exposure limit, a LOC, was selected as the TEEL-2 (Table 3.1, Section 3.3.1). The TEEL-1 value was derived according to Table 3.5
• TEEL-1 = TEEL-2/11
• TEEL-2 = LOC (0.02 g/m3)
• TEEL-3 = Mouse oral LD50 (230 mg/kg)
This review generated TEEL values that are consistent with Rev. 29A*.
• TEEL-1 = TEEL-2/11
• TEEL-2 = LOC (0.02 g/m3)
• TEEL-3 = Mouse oral LD50 (230 mg/kg)
This review generated TEEL values that are consistent with Rev. 29A*.
References
Chemical information: https://pubchem.ncbi.nlm.nih.gov/compound/Bitoscanate.
HHR=3 rating: https://www.chemblink.com/MSDS/MSDSFiles/4044-65-9Alfa-Aesar.pdf
Mouse oral LD50: Fortschritte der Arzneimittelforschung. Progress in Drug Research., 17(108), 1973 [PMID:4593390]. Retrieved from: https://pubchem.ncbi.nlm.nih.gov/compound/Bitoscanate.
Rat intraperitoneal LD50: Journal of Tropical Medicine and Hygiene., 72(253), 1969 [PMID:4900620]. Retrieved from: https://pubchem.ncbi.nlm.nih.gov/compound/Bitoscanate.
LOC: Appendix C (pg. C-2); https://www.epa.gov/sites/default/files/2015-09/documents/technical_guidance_for_hazard_analysis.pdf