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KMID : 0604520050310010091
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Journal of the Society of Cosmetic Scientists of Korea
2005 Volume.31 No. 1 p.91 ~ p.96
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Holographic Quantitative Structure-Toxicity Relationships on the Skin Sensitization of Alkyl-3,4- dihydroxybenzoate and N-Alkyl -3,4- dihydroxybenzamide Derivatives
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Kim Sang-Jin
Seong Nak-Do
Jeong Hoon-Sung
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Abstract
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Holographic quantitative structure-toxicity relationships (HQSTR) of alkyl-3,4-dihydroxybenzoate (A) and N-alkyl-3,4-dihydroxybenzamide (B) derivatives were analyzed and discussed. The HQSTR model X for the skin sensitivity showed the best predictability based on the cross-validated r^2_{cv}. (q^2 = 0.744), non cross-validated, and conventional coefficient (r^2_{ncv}.=0.978). The relationships between melanogenesis inhibitory activities and skin sensitization of compounds have a tendency to a reciprocal proportion. Therefore, the more higher melanogenesis inhibitory activities of compounds were, the more lower skin sensitization of compounds became. The side chain, C1 {~} C3 part of R1-substituents in (A) and (B) did not exhibit any contribution to skin sensitization. Particularly, it is reveals that the skin sensitization of ester (A) were slightly lower (A < B) than that of amide (B) and melanogenesis Inhibitory activities of (A) were slightly higher (A > B) than that of (B). It is founded that the alkyl-3,4-dihydroxybenzoate derivatives (A) were an ideal compound as an ingredient of whitening agents.
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KEYWORD
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holographic QSTR analyses, skin sensitization, whitening agent, Alkyl-3
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