Smith, Jeffrey S. published the artcileA robust structure-activity relationship (SAR) model for esters that cause skin irritation in humans, Safety of 3-Methylbut-2-en-1-yl benzoate, the publication is Toxicological Sciences (2000), 55(1), 215-222, database is CAplus and MEDLINE.
A structure-activity relationship (SAR) model has been developed to discriminate skin irritant from nonirritant esters. The model is based on the physicochem. properties of 42 esters that were tested in humans for skin irritation. Nineteen physicochem. parameters that represent transport, electronic, and steric properties were calculated for each chem. Best subsets regression anal. indicated candidate models for further anal. Regression analyses identified significant models (p < 0.05) that had variables that were also significant (p < 0.05). These candidate models were evaluated using linear discriminant anal. to determine if the irritant esters could be discriminated from nonirritant esters. The stability of the model was evident from the consistency of parameters among ten submodels generated using multiple random sampling of the database. The sensitivity of the ten models, evaluated by “leave-one-out” cross-validation, ranged from 0.846 to 0.923, with a mean of 0.885±0.025 (95% CI). The specificity ranged from 0.615 to 0.923, with a mean of 0.738±0.06 (CI). Compared with nonirritant esters, irritant esters had lower d., lower water solubility, lower sum of partial pos. charges, higher Hansen hydrogen bonding parameter, and higher Hansen dispersion parameter. The results indicate that physicochem. features of esters contribute to their ability to cause skin irritation in humans, and that chem. partitioning into the epidermis and intermol. reactions are likely important components of the response. This model is applicable for prediction of human irritation of esters yet untested.
Toxicological Sciences published new progress about 5205-11-8. 5205-11-8 belongs to esters-buliding-blocks, auxiliary class Alkenyl,Benzene,Ester, name is 3-Methylbut-2-en-1-yl benzoate, and the molecular formula is C19H14O2, Safety of 3-Methylbut-2-en-1-yl benzoate.
Referemce:
https://en.wikipedia.org/wiki/Ester,
Ester – an overview | ScienceDirect Topics