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EC number: 201-473-8 | CAS number: 83-40-9
KOWWIN predicted that the substance has a log Kow = 2.79
Result from Experimental Database Structure Match for CAS 83 -40 -9: log Kow = 2.86 (Hansch, C et al., 1995)
The partition coefficient of the substance hydroxytoluic acid was determined by the computer program KOWWIN v1.68 (EPIWIN software) by US-EPA (2012). The program uses the chemical structure of a compound to predict the logarithmic octanol water partition coefficient (logPow). The structure is denoted in its SMILES notation. As first step the software determines the logPow contributions from individual molecular fragments. Afterwards these fragments are summed up to gain the logPow for the whole molecule. In this case a logPow of 2.79 was determined as result. Further, an experimental log Pow of 2.86 (Hansch, C. et al., 1995) is available in the experimental database of the program.
Adequacy of the QSAR:
- QSAR model is scientifically valid.
- The substance falls within the applicability domain of the QSAR model.
- The prediction is fit for regulatory purpose.
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